Multi-step validation of a deep learning-based system with visual explanations for optical diagnosis of polyps with advanced features.

Artificial intelligence (AI) has been found to assist in optical differentiation of hyperplastic and adenomatous colorectal polyps. We investigated whether AI can improve the accuracy of endoscopists' optical diagnosis of polyps with advanced features. We introduced our AI system distinguishing polyps with advanced features with more than 0.870 of accuracy in the internal and external validation datasets. All 19 endoscopists with different levels showed significantly lower diagnostic accuracy (0.410-0.580) than the AI. Prospective randomized controlled study involving 120 endoscopists into optical diagnosis of polyps with advanced features with or without AI demonstration identified that AI improved endoscopists' proportion of polyps with advanced features correctly sent for histological examination (0.960 versus 0.840, p < 0.001), and the proportion of polyps without advanced features resected and discarded (0.490 versus 0.380, p = 0.007). We thus developed an AI technique that significantly increases the accuracy of colorectal polyps with advanced features.

Lithium-ion battery multi-scale modeling coupled with simplified electrochemical model and kinetic Monte Carlo model.

The multi-scale modeling of lithium-ion battery (LIB) is difficult and necessary due to its complexity. However, it is difficult to capture the aging behavior of batteries, and the coupling mechanism between multiple scales is still incomplete. In this paper, a simplified electrochemical model (SEM) and a kinetic Monte Carlo (KMC)-based solid electrolyte interphase (SEI) film growth model are used to study the multi-scale characteristics of LIBs. The single-particle SEM (SP-SEM) is described for macro scale, and a simple and self-consistent multi-particle SEM (MP-SEM) is developed. Then, the KMC-based SEI model is established for micro-scale molecular evolution. And, the two models are coupled to construct the full-cycle multi-scale model. After modeling, validation is performed by using a commercial 18650-type LIB. Finally, the effect of parameters on the SEI model is studied, including qualitative trend analysis and quantitative sensitivity analysis. The growth of SEI film with different particle sizes is studied by MP-SEM coupling simulation.

Brain responses to positive and negative events in individuals with internet gaming disorder during real gaming.

Objective: This study sought to investigate brain responses to positive and negative events in individuals with internet gaming disorder (IGD) during real gaming as a direct assessment of the neural features of IGD. This investigation reflects the neural deficits in individuals with IGD while playing games, providing direct and effective targets for prevention and treatment of IGD. Methods: Thirty subjects with IGD and fifty-two matched recreational game use (RGU) subjects were scanned while playing an online game. Abnormal brain activities during positive and negative events were detected using a general linear model. Functional connectivity (FC) and correlation analyses between neural features and addiction severity were conducted to provide additional support for the underlying neural features. Results: Compared to the RGU subjects, the IGD subjects exhibited decreased activation in the dorsolateral prefrontal cortex (DLPFC) during positive events and decreased activation in the middle frontal gyrus (MFG), precentral gyrus and postcentral gyrus during negative events. Decreased FC between the DLPFC and putamen during positive events and between the MFG and amygdala during negative events were observed among the IGD subjects. Neural features and addiction severity were significantly correlated. Conclusions: Individuals with IGD exhibited deficits in regulating game craving, maladaptive habitual gaming behaviors and negative emotions when experiencing positive and negative events during real game-playing compared to RGU gamers. These abnormalities in neural substrates during real gaming provide direct evidence for explaining why individuals with IGD uncontrollably and continuously engage in game playing, despite negative consequences.

Recent research of BTK inhibitors: Methods of structural design, pharmacological activities, manmade derivatives and structure-activity relationship.

Protein kinases constitute the largest group within the kinase family, and mutations and translocations of protein kinases due to genetic alterations are intimately linked to the pathogenesis of numerous diseases. Bruton's tyrosine kinase (BTK) is a member of the protein kinases and plays a pivotal role in the development and function of B cells. BTK belongs to the tyrosine TEC family. The aberrant activation of BTK is closely associated with the pathogenesis of B-cell lymphoma. Consequently, BTK has always been a critical target for treating hematological malignancies. To date, two generations of small-molecule covalent irreversible BTK inhibitors have been employed to treat malignant B-cell tumors, and have exhibited clinical efficacy in hitherto refractory diseases. However, these drugs are covalent BTK inhibitors, which inevitably lead to drug resistance after prolonged use, resulting in poor tolerance in patients. The third-generation non-covalent BTK inhibitor Pirtobrutinib has obtained approval for marketing in the United States, thereby circumventing drug resistance caused by C481 mutation. Currently, enhancing safety and tolerance constitutes the primary issue in developing novel BTK inhibitors. This article systematically summarizes recently discovered covalent and non-covalent BTK inhibitors and classifies them according to their structures. This article also provides a detailed discussion of binding modes, structural features, pharmacological activities, advantages and limitations of typical compounds within each structure type, providing valuable references and insights for developing safer, more effective and more targeted BTK inhibitors in future studies.

The role of SMAD signaling in hypertrophic obstructive cardiomyopathy: an immunohistopathological study in pediatric and adult patients.

Hypertrophic obstructive cardiomyopathy (HOCM) can bring a high risk of sudden cardiac death in young people. It is particularly urgent to understand the development and mechanism of HOCM to prevent unsafe incidents. Here, the comparison between pediatric and adult patients with HOCM has been performed to uncover the signaling mechanism regulating pathological process through histopathological analysis and immunohistochemical analysis. We found SMAD proteins played an important role during myocardial fibrosis for HOCM patients. In patients with HOCM, Masson and HE staining showed that myocardial cells were diffusely hypertrophied with obvious disorganized myocardial fiber alignment, and myocardial tissue was more damaged and collagen fibers increased significantly, which come early in childhood. Increased expressions of SMAD2 and SMAD3 contributed to myocardial fibrosis in patients with HOCM, which happened early in childhood and continued through adulthood. In addition, decreased expression of SMAD7 was closely related to collagen deposition, which negatively expedited fibrotic responses in patients with HOCM. Our study indicated that the abnormal regulation of SMAD signaling pathway can lead to severe myocardial fibrosis in childhood and its fibrogenic effects persist into adulthood, which is a crucial factor in causing sudden cardiac death and heart failure in HOCM patients.

Deficient dynamics of prefrontal-striatal and striatal-default mode network (DMN) neural circuits in internet gaming disorder.

BACKGROUND: Studies have proven that individuals with internet gaming disorder (IGD) show impaired cognitive control over game craving; however, the neural mechanism underlying this process remains unclear. Accordingly, the present study aimed to investigate the dynamic features of brain functional networks of individuals with IGD during rest, which have barely been understood until now. METHODS: Resting-state fMRI data were collected from 333 subjects (123 subjects with IGD (males/females: 73/50) and 210 healthy controls (males/females: 135/75)). First, the data-driven methodology, named co-activation pattern analysis, was applied to investigate the dynamic features of nucleus accumbens (the core region involved in craving/reward processing and addiction)-centered brain networks in IGD. Further, machine learning analysis was conducted to investigate the prediction effect of the dynamic features on participants' addiction severity. RESULTS: Compared to controls, subjects in the IGD group showed decreased resilience, betweenness centrality and occurrence in the prefrontal-striatal neural circuit, and decreased in-degree in the striatal-default mode network (DMN) circuit. Moreover, these decreased dynamic features could significantly predict participants' addiction severity. LIMITATIONS: The causal relationship between IGD and the abnormal dynamic features cannot be identified in this study. All the subjects were university students. CONCLUSIONS: The present results revealed the underlying brain networks of uncontrollable craving and game-seeking behaviors in individuals with IGD during rest. The decreased dynamics of the prefrontal-striatal and striatal-DMN neural circuits might be potential biomarkers for predicting the addiction severity of IGD and potential targets for effective interventions to reduce game craving of this disorder.

Simultaneous Improvement of Final Product-Tolerance and Thermostability of GH39 Xylosidase for Prebiotic Production by Directed Evolution.

Xylosidases are widely used for the production of prebiotics and the transformation of natural active substances in the food industry. However, xylosidases with excellent thermostability and product tolerance are required for industrial applications. In this study, the thermostability and final-product tolerance of the previously reported robust xylosidase Xyl21 were further improved via directed evolution. The triple mutant variant Xyl21-A16 (K16R, L94I, and K262N) showed significantly enhanced xylose tolerance, ethanol tolerance, and thermostability with no apparent changes in the specific activity, optimum pH, and temperature compared with the wild type. Single site mutations suggested that variant Xyl21-A16 is the cumulative result of three mutated sites, which indicated that K16 and L94 play important roles in enzyme characteristics. Moreover, a comparison of the predicted protein structures of Xyl21 and its variant indicated that additional molecular interactions formed by K16R and K262N might directly improve the rigidity of the protein structure, therefore contributing to the increased thermostability and product tolerance. The variant Xyl21-A16 developed in this study has great application potential in the production of prebiotics, and also provides a useful reference for the future engineering of other xylosidases.

Improving the Specific Activity and Thermostability of Psychrophilic Xylosidase AX543 by Comparative Mutagenesis.

Improving the specific activity and thermostability of psychrophilic xylosidase is important for improving its enzymatic performance and promoting its industrial application. Herein, a psychrophilic xylosidase AX543 exhibited activity in the temperature range between 0 and 35 °C, with optimum activity at 20 °C, which is lower than that of other reported psychrophilic xylosidases. The thermostability, specific activity, and catalytic efficiency of the site-directed variants G110S, Q201R, and L2 were significantly enhanced, without affecting the optimal reaction temperature. Comparative protein structural analysis and molecular dynamics simulation indicated that these improvements might be the result of the increased hydrogen bonds interaction and improved structural rigidity. Furthermore, homologous module substitution with four segments demonstrated that the psychrophilic characteristics of AX543 are the results of the whole protein structure, and the C-terminal segment A4 appears to be more essential in determining psychrophilic characteristics, exhibiting potentiality to produce more psychrophilic xylosidases. This study provides valuable structural information on psychrophilic xylosidases and also offers attractive modification strategies to modify catalytic activity, thermostability, and optimal reaction temperature.

Rural Household Differentiation and Poverty Vulnerability: An Empirical Analysis Based on the Field Survey in Hubei, China.

Rural family differentiation is an important perspective to analyze farmers' behavior and poverty. Based on the data of 1673 farm households from rural field survey in 2019 in Hubei Province of China, this paper examines the main influencing factors of farm household differentiation on farm household poverty vulnerability from the perspective of the sustainable livelihoods of farm households. On this basis, the contribution of each influencing factor to farm household poverty vulnerability is analysed using the regression decomposition method. The results of the study show that the variables of farm household differentiation have a significant impact on poverty vulnerability, and the net household income per capita, which reflect the vertical differentiation of farm households, and the proportion of non-farm labor, which reflects the horizontal differentiation of farm households. Both have a significant negative impact on the poverty vulnerability of farm households. The regression decomposition method shows that the proportion of non-farm labor force, which reflects the horizontal differentiation of farm households, has the highest contribution to the poverty vulnerability of farm households. Human capital, natural capital, social capital, and physical capital also influence the poverty vulnerability of farm households to a certain extent.

Crucial Residues of C-Terminal Oligopeptide C60 to Improve the Yield of Prebiotic Xylooligosaccharides by Truncated Mutation.

Increasing the yields of short xylooligosaccharides by enzymatic production is efficient to improve prebiotic effects. Previously, C-terminal oligopeptide C60 was found to accelerate short xylooligosaccharides. Herein, in order to further understand the molecular mechanism of C60, the sequence analysis firstly showed that C60 displays typical properties of a linker (rich in proline/alanine/glycine/glutamine/arginine, 8.33-20.00%). C60 shared the highest identity with the N-terminal region of esterase (98.33%) and high identity with the linker between xylanase and esterase from Prevotella sp. (56.50%), it is speculated to originate from an early linker between XynA and another domain. Besides, structure simulation showed that C60 enhances the molecular interactions between substrate and active residues to improve catalytic efficiency. Moreover, three truncated variants with different lengths of C-terminal regions were successfully generated in Escherichia coli. The specific activities of variants were 6.44-10.24 fold of that of XynA-Tr, and their optimal temperature and pH were the same as XynA-Tr. Three truncated variants released more xylooligosaccharides, especially xylobiose (46.33, 43.41, and 49.60%), than XynA-Tr (32.43%). These results are helpful to understand the molecular mechanism of C60, and also provide new insight to improve the yields of short xylooligosaccharides by molecular modification at the terminal of xylanases.

Microvascular Rarefaction and Myocardial Fibrosis in Hypertrophic Obstructive Cardiomyopathy: A Histopathological Comparison of Pediatric and Adult Patients.

BACKGROUND: Hypertrophic obstructive cardiomyopathy (HOCM) is a genetic cardiomyopathy characterized by microvascular ischemia and myocardial fibrosis. Microvessels play an important role in myocardial fibrosis in HOCM. However, the changes of myocardial microvessels and myocardial fibrosis in pediatric and adult patients with HOCM remain unclear. This study was to investigate the changes in myocardial microvessel density (MVD) and myocardial fibrosis in pediatric and adult patients with HOCM. METHODS: We analyzed the changes in MVD and myocardial fibrosis in myectomy left ventricular (LV) septal wall specimens in 12 adult patients and five pediatric patients with HOCM. Control myocardium from the LV septal wall was collected at autopsy of 5 adults and 4 pediatric individuals, who died of non-cardiac causes. RESULTS: There was no significant difference in MVD between pediatric HOCM patients and control subjects (706.4±187.5 vs. 940.2±491.1, P > 0.05), but the myocardial fibrosis area ratio was significantly increased in HOCM than in control subjects (10.6±3.5 vs. 4.9±1.2, P < 0.01). MVD was significantly reduced, and myocardial fibrosis area ratio was significantly higher in adult HOCM patients than in control subjects (i.e. 523.3± 209.4 vs. 845.7±260.7, P < 0.05; 12.8±5.1 vs. 4.4±1.3, P < 0.05). There was no significant difference in MVD and myocardial fibrosis between pediatric and adult HOCM patients (706.4±187.5 vs. 523.3±209.4, P > 0.05; 10.6±3.5 vs. 12.8±5.1, P > 0.05).  Conclusions: Pediatric and adult patients with HOCM have high myocardial fibrosis. The present findings suggest that myocardial microvascular density lesions contribute to myocardial fibrosis during childhood.

Development and validation of a preoperative CT-based radiomic nomogram to predict pathology invasiveness in patients with a solitary pulmonary nodule: a machine learning approach, multicenter, diagnostic study.

OBJECTIVES: To develop and validate a preoperative CT-based nomogram combined with radiomic and clinical-radiological signatures to distinguish preinvasive lesions from pulmonary invasive lesions. METHODS: This was a retrospective, diagnostic study conducted from August 1, 2018, to May 1, 2020, at three centers. Patients with a solitary pulmonary nodule were enrolled in the GDPH center and were divided into two groups (7:3) randomly: development (n = 149) and internal validation (n = 54). The SYSMH center and the ZSLC Center formed an external validation cohort of 170 patients. The least absolute shrinkage and selection operator (LASSO) algorithm and logistic regression analysis were used to feature signatures and transform them into models. RESULTS: The study comprised 373 individuals from three independent centers (female: 225/373, 60.3%; median [IQR] age, 57.0 [48.0-65.0] years). The AUCs for the combined radiomic signature selected from the nodular area and the perinodular area were 0.93, 0.91, and 0.90 in the three cohorts. The nomogram combining the clinical and combined radiomic signatures could accurately predict interstitial invasion in patients with a solitary pulmonary nodule (AUC, 0.94, 0.90, 0.92) in the three cohorts, respectively. The radiomic nomogram outperformed any clinical or radiomic signature in terms of clinical predictive abilities, according to a decision curve analysis and the Akaike information criteria. CONCLUSIONS: This study demonstrated that a nomogram constructed by identified clinical-radiological signatures and combined radiomic signatures has the potential to precisely predict pathology invasiveness. KEY POINTS: • The radiomic signature from the perinodular area has the potential to predict pathology invasiveness of the solitary pulmonary nodule. • The new radiomic nomogram was useful in clinical decision-making associated with personalized surgical intervention and therapeutic regimen selection in patients with early-stage non-small-cell lung cancer.

Preoperative CT-based peritumoral and tumoral radiomic features prediction for tumor spread through air spaces in clinical stage I lung adenocarcinoma.

OBJECTIVES: This study aims to develop and evaluate preoperative CT-based peritumoral and tumoral radiomic features to predict tumor spread through air space (STAS) status in clinical stage I lung adenocarcinoma (LUAD). MATERIALS AND METHODS: From June 2018 to December 2019, a retrospective diagnostic investigation was done. Patients with pathologically confirmed STAS status (N = 256) were eventually enrolled. The development cohort consisted of 191 patients (74.6%) chosen randomly in a 7:3 ratio, whereas the validation group consisted of 65 patients (25.4%). The performance of models was assessed using receiver operating characteristic analysis, accuracy, sensitivity, specificity, negative predictive values, and positive predictive values. RESULTS: The STAS positive status was found in 85 (33.2%) of the 256 patients (female: 53.2%; median [IQR] age: 62.0, [53.0-79.0] years), while the STAS negative status was found in 171 patients (66.8%) (female:50.6%; median [IQR] age: 62.0, [53.0-87.0] years). The combined TRS and PRS-15 mm model had an AUC of 0.854 (95% CI, 0.799-0.909) in the development cohort and 0.870 (95% CI, 0.781-0.958) in the validation cohort, indicating that the tumor radiomic signature (TRS) model and different peritumoral radiomic signature (PRS) models were used to build the optimal gross radiomic signature (GRS) model. The radiomic nomogram achieves superior discriminatory performance than GRS and clinical and radiological signatures (CRS), with an AUC of 0.871 (95% CI, 0.820-0.922) in the development cohort and AUC of 0.869 (95% CI, 0.776-0.961) in the validation cohort. Based on the Akaike information criterion (AIC) and decision curve analysis (DCA), the radiomic nomogram provided greater clinical predictive capacity than clinical or any radiomic signatures alone. CONCLUSION: In conclusion, we discovered that peritumoral characteristics were substantially related to STAS status. This study revealed the unit of radiomic signature and clinical signatures may have a better performance in STAS status.

The combination of fibrinogen concentrations and the platelet-to-lymphocyte ratio predicts survival in patients with advanced lung adenocarcinoma treated with EGFR-TKIs.

OBJECTIVE: This study aimed to identify a predictive marker of response to epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs) in patients with EGFR-mutant advanced lung adenocarcinoma. METHODS: A cohort of 190 patients with EGFR-mutant advanced lung adenocarcinoma was analyzed. Receiver operating characteristic curve analysis was used to evaluate the optimal cutoffs for fibrinogen levels, the neutrophil-to-lymphocyte ratio (NLR), and the platelet-to-lymphocyte ratio (PLR) for predicting progression-free survival (PFS). Univariate and multivariate survival analyses were performed to identify factors correlated with PFS and overall survival (OS). RESULTS: High NLR was associated with worse performance status. In univariate analysis, fibrinogen levels, NLR, and PLR were correlated with OS and PFS. In multivariate analysis, all three variables remained predictive of OS, whereas only fibrinogen levels and PLR were independent prognostic factors for PFS. Furthermore, the combination of fibrinogen levels and PLR (F-PLR score) could stratify patients into three groups with significantly different prognoses, and the score was independently predictive of survival. CONCLUSION: The F-PLR score predicted the prognosis of patients with EGFR-mutant advanced lung adenocarcinoma who received EGFR-TKIs, and this score may serve as a convenient blood-based marker for identifying high-risk patients.

Comparative efficacy and safety of combination therapy with high-dose sulbactam or colistin with additional antibacterial agents for multiple drug-resistant and extensively drug-resistant Acinetobacter baumannii infections: A systematic review and network meta-analysis.

OBJECTIVES: This study aimed to compare the efficacy and safety of combination therapy with high-dose sulbactam or colistin with additional antibacterial agents for treating multidrug-resistant or extensively drug-resistant Acinetobacter baumannii (MDR-AB or XDR-AB) infections. METHODS: We systematically searched PubMed, Embase, Cochrane, and Web of Science (through March 30, 2020) for studies that examined high-dose sulbactam or colistin with additional antibacterial agents as therapy for patients with infections with MDR-AB and XDR-AB. Through a network meta-analysis (NMA), using both direct and indirect evidence, we determined risk ratios and 95% confidence intervals. Primary outcomes included clinical improvement, clinical cure, microbiological eradication, and mortality from any cause. Secondary outcomes included nephrotoxicity. RESULTS: The NMA included 18 studies and 1835 patients. We found that high-dose sulbactam (≥6 g per day), combined with another single antibacterial agent (levofloxacin or tigecycline), which were the highest ranking in clinical improvement and clinical cure. Still colistin-based combination in drug-resistant Acinetobacter baumannii therapy occupied the main position (the number of studies and patients) in most studies. Colistin combined with additional antibacterial agents was associated with a higher risk of nephrotoxicity. CONCLUSIONS: Therapeutic regimens including high-dose sulbactam in combination with additional antibacterial agents (including colistin) might be one of the promising options for the treatment of MDR-AB or XDR-AB infections and high-quality study will be needed to confirm clinical efficacy.

Effect of Al, Ti and Cr Doping on Vanadium Dioxide (VO2) Analyzed by Density Function Theory (DFT) Method.

Density function theory (DFT) method was developed and applied for fundamentally understanding the doping effect of various metals (Al, Ti and Cr) on vanadium dioxide (VO2). The substitution doping of Al, Ti and Cr in VO2 could lead to significant changes in electronic structure, band gap and optical property. Different from physical experiments, the DFT method could be utilized for fundamental understandings at an atomic scale. It was found via DFT calculations that: (i) Al doping caused a slightly distorted octahedron in monoclinic VO2(M), and narrowed the band gap of VO2(M) due to the upward shift of the valence band (VB), while Cr doping narrowed the band gap because of the downward shift of the conduction band (CB); (ii) Ti doping slightly widened the band gap of VO2(M); and (iii) the optical reflectivity of VO2(M) decreased after substitution doping low-valent metals (e.g., Al). This study will be beneficial for designing and controlling elemental doping to obtain metal oxide nanocomposites with unique band gap and electronic structure for thermochromic energy saving applications.

Glycothermal Synthesis of VO2(B) Nanoparticles for Gas Sensing Application.

This study represents a facile but efficient glycothermal method for synthesis of vanadium dioxide, VO2(B) nanoparticles with various geometries from spheres to rods, flakes or their agglomeration structures, by controlling reaction conditions (e.g., vanadium resources, reducing agents and surfactants). The as-prepared VO2(B) nanoparticles were characterized in microstructure and composition, and also examined in terms of gas sensing performance. It was found that the VO2(B) nanoparticles exhibit a good sensitivity towards alcohols (ethanol, isopropanol, and butanol) and acetone at the optimised operating temperature of 300 °C. The gas sensing performance was further compared with other vanadium oxides investigated previously, such as V2O5, Na1.08V3O8. The plausible gas sensing mechanism of the as-prepared nanoparticles was discussed in detail. This study would expand the family of vanadium oxides that can be made as potential sensors for applications in detecting environmental safety and human health.

Electrodeposited Vanadium Dioxide Films with Unique Optical Property.

This study represents a facile but effective electrodeposition method to fabricate vanadium dioxide (VO2) thin films on fluorine doped tin oxide (FTO) glass at room temperature. The film microstructure (thickness, surface structure, particle size and composition) and relevant optical properties were investigated by several advanced techniques. The pertinent variables that can affect the thin film formation and structure, such as deposition potential, time and post-treatment annealing temperature were also studied. It was found that the film thickness could be tuned from 35 to 130 nm by adjusting the potential from -1.22 to -1.35 V, and consequently leading to optical transmittance decreasing from ∼60% to ∼38% in the wavelength of 500-1000 nm, further confirmed by computational simulations using three-dimension (3D) finite-difference time-domain method. The hysteresis loop of the generated VO2 film on FTO glass shows that the phase transition temperature from monoclinic to rutile is around 73 °C, a little higher than pure monoclinic VO2 (∼68 °C) in this study. This proposed electrodeposition method is possible to extend into obtaining metal oxide films with tuneable surface properties for thermochromic smart devices.

Preparation of chitosan/amine modified diatomite composites and adsorption properties of Hg(II) ions.

A green functional adsorbent (CAD) was prepared by Schiff base reaction of chitosan and amino-modified diatomite. The morphology, structure and adsorption properties of the CAD were characterized by Fourier transform infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy and Brunauer Emmett Teller measurements. The effect of pH value, contact time and temperature on the adsorption of Hg(II) ions for the CAD is discussed in detail. The experimental results showed that the CAD had a large specific surface area and multifunctional groups such as amino, hydroxyl and Schiff base. The optimum adsorption effect was obtained when the pH value, temperature and contact time were 4, 25 °C and 120 min, respectively, and the corresponding maximum adsorption capacity of Hg(II) ions reached 102 mg/g. Moreover, the adsorption behavior of Hg(II) ions for the CAD followed the pseudo-second-order kinetic model and Langmuir model. The negative ΔG0 and ΔH0 suggested that the adsorption was a spontaneous exothermic process.

Crystal plane-dependent gas-sensing properties of zinc oxide nanostructures: experimental and theoretical studies.

The sensitivity of a metal oxide gas sensor is strongly dependent on the nature of the crystal surface exposed to the gas species. In this study, two types of zinc oxide (ZnO) nanostructures: nanoplates and nanorods with exposed (0001) and (10̄10) crystal surfaces, respectively, were synthesized through facile solvothermal methods. The gas-sensing results show that sensitivity of the ZnO nanoplates toward ethanol is two times higher than that of the ZnO nanorods, at an optimum operating temperature of 300 °C. This could be attributed to the higher surface area and the exposed (0001) crystal surfaces. DFT (Density Functional Theory) simulations were carried out to study the adsorption of ethanol on the ZnO crystal planes such as (0001), (10̄10), and (11̄20) with adsorbed O(-) ions. The results reveal that the exposed (0001) planes of the ZnO nanoplates promote better ethanol adsorption by interacting with the surface oxygen p (O2p) orbitals and stretching the O-H bond to lower the adsorption energy, leading to the sensitivity enhancement of the nanoplates. These findings will be useful for the fabrication of metal oxide nanostructures with specifically exposed crystal surfaces for improved gas-sensing and/or catalytic performance.