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1.
Chempluschem ; 87(6): e202200126, 2022 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-35642129

RESUMO

Wheat straw-derived carbon from the Wheatbelt region in Western Australia was subjected to chemical activation in an electrolyte containing either acid or base treatment. The findings showed an increase in electron/hole mobility towards the interfaces due to the presence of different surface functional groups such as C-SOx -C and S=C in the carbon framework for acid activation. Likewise, the galvanostatic capacitance measured at a current density of 2 mA cm-2 in a three-electrode configuration for acid-activated wheat straw exhibited 162 F g-1 , while that for base-activated wheat straw exhibited 106 F g-1 . An increase of 34.5 % more capacitance was achieved for acid-treated wheat straw. This improvement is attributed to the synergistic effects between surface functional groups and electrolyte ions, as well as the electronic structure of the porous electrode.


Assuntos
Carbono , Carbono/química , Capacitância Elétrica , Eletrodos , Porosidade
2.
Biomed Pharmacother ; 151: 113122, 2022 Jul.
Artigo em Inglês | MEDLINE | ID: mdl-35594718

RESUMO

The Host-microbiome interactions that exist inside the gut microbiota operate in a synergistic and abnormal manner. Additionally, the normal homeostasis and functioning of gut microbiota are frequently disrupted by the intervention of Multi-Drug Resistant (MDR) pathogens. CRISPR-Cas (CRISPR-associated protein with clustered regularly interspersed short palindromic repeats) recognized as a prokaryotic immune system has emerged as an effective genome-editing tool to edit and delete specific microbial genes for the expulsion of bacteria through bactericidal action. In this review, we demonstrate many functioning CRISPR-Cas systems against the anti-microbial resistance of multiple pathogens, which infiltrate the gastrointestinal tract. Moreover, we discuss the advancement in the development of a phage-delivered CRISPR-Cas system for killing a gut MDR pathogen. We also discuss a combinatorial approach to use bacteriophage as a delivery system for the CRISPR-Cas gene for targeting a pathogenic community in the gut microbiome to resensitize the drug sensitivity. Finally, we discuss engineered phage as a plausible potential option for the CRISPR-Cas system for pathogenic killing and improvement of the efficacy of the system.


Assuntos
Bacteriófagos , Microbioma Gastrointestinal , Bactérias/genética , Bacteriófagos/genética , Sistemas CRISPR-Cas/genética , Edição de Genes
3.
Front Cardiovasc Med ; 9: 809007, 2022.
Artigo em Inglês | MEDLINE | ID: mdl-35479288

RESUMO

Aims: Antibodies against phosphorylcholine (anti-PC) are implicated as protection markers in atherosclerosis, cardiovascular disease (CVD), and other chronic inflammatory conditions. Mostly, these studies have been focused on IgM. In this study, we determined IgG, IgG1, and IgG2 anti-PC among 60-year-olds. Methods: Based on a 7-year follow-up of 60-year-olds (2,039 men and 2,193 women) from Stockholm County, we performed a nested case-control study of 209 incident CVD cases with 620 age- and sex-matched controls. Anti-PC was determined using ELISA. We predicted the binding affinity of PC with our fully human, in-house-produced IgG1 anti-PC clones (i.e., A01, D05, and E01) using the molecular docking and molecular dynamics simulation approach, to retrieve information regarding binding properties to PC. Results: After adjustment for confounders, IgG and IgG2 anti-PC showed some significant associations, but IgG1 anti-PC was much stronger as a protection marker. IgG1 anti-PC was associated with an increased risk of CVD below 33rd, 25th, and 10th percentile and of stroke below 33rd and 25th, and of myocardial infarction (MI) below 10th percentile. Among men, a strong association with stroke was determined below the 33rd percentile [HR 9.20, CI (2.22-38.12); p = 0.0022]. D05 clone has higher binding affinity followed by E01 and A01 using molecular docking and further have been confirmed during the course of 100 ns simulation. The stability of the D05 clone with PC was substantially higher. Conclusion: IgG1 anti-PC was a stronger protection marker than IgG anti-PC and IgG2 anti-PC and also separately for men. The molecular modeling approach helps in identifying the intrinsic properties of anti-PC clones and atomistic interactions with PC.

4.
Nanotechnology ; 33(29)2022 Apr 29.
Artigo em Inglês | MEDLINE | ID: mdl-35390776

RESUMO

Dimensionality is the game-changer property of a material. The optical and electronic properties of a compound get dramatically influenced by confining dimensions from 3D to 2D. The bulk 3D perovskite materials have shown remarkable up-gradation in the power conversion efficiency, hence grabbing worldwide attention. But instability against moisture, temperature, and ion migration are the factors constantly back-stabbing and hindering from full-scale commercialization. 2D perovskite material has emerged as an excellent bridging entity between structural-chemical stability, and viable commercialization. Organic-inorganic 2D perovskite materials come with a layered structure in which a large organic cation layer as a spacer is sandwiched between two inorganic metal halide octahedra layers. Moreover, hydrophobic spacer cations are employed which isolate inorganic octahedral layers from water molecules. Hydrophobic spacer cations protect the authentic structure from being degraded. These layered structures occur in two phases namely the Ruddlesden-Popper phase and Dion-Jacobson phase, depending on the spacer cation types. Alternating inorganic and organic layers form multiple quantum wells naturally, along with spin-orbit-coupling gives Rashba splitting. 2D perovskite materials are coming up with interesting chemical, physical properties like exciton dynamics, charge carrier transport, and electron-phonon coupling as a result of the quantum confinement effect. Despite appreciable stability, limited charge transport and large bandgap are limiting the application of 2D perovskite materials in solar cells. These limitations can be overcome by using the concept of 2D/3D multidimensional hybrid perovskites, which includes the long-term stability of 2D perovskite and the high performance of 3D perovskite at the same time. Here in this perspective, we have given brief insight on structural versatility, synthesis techniques, some of the unique photophysical properties, potential device fabrication, and recent advancements in the 2D structure to stand against degradation. Certain shortcomings and future outlooks are also discussed to make the perspective more informative.

5.
Sci Rep ; 12(1): 6700, 2022 Apr 25.
Artigo em Inglês | MEDLINE | ID: mdl-35468975

RESUMO

We explored the phase stability of ternary pentahydride [Formula: see text] based on the first principles evolutionary algorithm. Here, we successfully search for a candidate structure up to 500 GPa. As a consequence, the possible stable structure of [Formula: see text] is found be to a monoclinic structure with space group Pm at a pressure of 50 GPa. Moreover, the orthorhombic structure with a space group of Cmcm is found to be thermodynamically stable above 316 GPa. With this, the Kohn-Sham equation plays a crucial role in determining the structural stability and the electronic structure. Therefore, its structural stability is discussed in term of electronic band structure, Fermi surface topology, and dynamic stability. With these results, we propose that the superconducting transition temperature ([Formula: see text]) of Cmcm structure is estimated to be 50 K at 450 GPa. This could be implied that the proposed Cmcm structure may be emerging as a new class of superconductive ternary metal pentahydride. Our findings pave the way for further studies on an experimental observation that can be synthesized at high pressure.

6.
Sci Rep ; 12(1): 4911, 2022 03 22.
Artigo em Inglês | MEDLINE | ID: mdl-35318393

RESUMO

Transfection of tumor suppressor miRNAs such as miR-34a, miR-449a, and miR-16 with DNA damage can regulate apoptosis and senescence in cancer cells. miR-16 has been shown to influence autophagy in cervical cancer. However, the function of miR-34a and miR-449a in autophagy remains unknown. The functional and persistent G1/S checkpoint signaling pathways in HeLa cells via these three miRNAs, either synergistically or separately, remain a mystery. As a result, we present a synthetic Boolean network of the functional G1/S checkpoint regulation, illustrating the regulatory effects of these three miRNAs. To our knowledge, this is the first synthetic Boolean network that demonstrates the advanced role of these miRNAs in cervical cancer signaling pathways reliant on or independent of p53, such as MAPK or AMPK. We compared our estimated probability to the experimental data and found reasonable agreement. Our findings indicate that miR-34a or miR-16 may control senescence, autophagy, apoptosis, and the functional G1/S checkpoint. Additionally, miR-449a can regulate just senescence and apoptosis on an individual basis. MiR-449a can coordinate autophagy in HeLa cells in a synergistic manner with miR-16 and/or miR-34a.


Assuntos
MicroRNAs , Neoplasias do Colo do Útero , Apoptose/genética , Autofagia/genética , Linhagem Celular Tumoral , Feminino , Regulação Neoplásica da Expressão Gênica , Células HeLa , Humanos , MicroRNAs/genética , MicroRNAs/metabolismo , Transdução de Sinais , Neoplasias do Colo do Útero/genética
7.
ACS Appl Mater Interfaces ; 14(6): 8025-8035, 2022 Feb 16.
Artigo em Inglês | MEDLINE | ID: mdl-35104095

RESUMO

Not only are new and novel materials sought for electrode material development, but safe and nontoxic materials are also highly being intensively investigated. Herein, we prepare ZnNiBO3(OH) (ZNBH), a modified and Be-free KBe2BO3F2 (KBBF) family member as an effective electrode material. The novel ZNBH resembles the KBBF structure but with reinforced structure and bonding, in addition to well-incorporated conductive metals benefiting supercapacitor applications. The enhanced electronic properties of ZNBH are further studied by means of density functional theory calculations. The as-prepared ZNBH electrode material exhibits a specific capacity of 746 C g-1 at a current density of 1 A g-1. A hybrid supercapacitor (HSC) device is fabricated and successfully illuminated multiple color LEDs. Interestingly, even after being subjected to long charge-discharge for 10 000 cycles, the ZNBH//AC HSC device retains 97.2% of its maximum capacity, indicating the practicality of ZNBH as an electrode material.

8.
Sci Rep ; 12(1): 2593, 2022 Feb 16.
Artigo em Inglês | MEDLINE | ID: mdl-35173206

RESUMO

Strain-mediated magnetism in 2D materials and dilute magnetic semiconductors hold multi-functional applications for future nano-electronics. Herein, First principles calculations are employed to study the influence of biaxial strain on the magnetic properties of Co-doped monolayer [Formula: see text]. The non-magnetic [Formula: see text] shows ferromagnetic signature upon Co doping due to spin polarization, which is further improved at low compressive (-2 %) and tensile (+2 %) strains. From the PDOS and spin density analysis, the opposite magnetic ordering is found to be favourable under the application of compressive and tensile strains. The double exchange interaction and p-d hybridization mechanisms make Co-doped [Formula: see text] a potential host for magnetism. More importantly, the competition between exchange and crystal field splittings, i.e. ([Formula: see text]), of the Co-atom play pivotal roles in deciding the values of the magnetic moments under applied strain. Micromagnetic simulation reveals, the ferromagnetic behavior calculated from DFT exhibits low-field magnetic reversal (190 Oe). Moreover, the spins of Co-doped [Formula: see text] are slightly tilted from the easy axis orientations showing slanted ferromagnetic hysteresis loop. The ferromagnetic nature of Co-doped [Formula: see text] suppresses beyond [Formula: see text] strain, which is reflected in terms of decrease in the coercivity in the micromagnetic simulation. The understanding of low-field magnetic reversal and spin orientations in Co-doped [Formula: see text] may pave the way for next-generation spintronics and straintronics applications.

9.
Sci Rep ; 12(1): 2964, 2022 Feb 22.
Artigo em Inglês | MEDLINE | ID: mdl-35194055

RESUMO

We studied the physical, electronic transport and optical properties of a unique pentagonal PdQ2 (Q = S, Se) monolayers. The dynamic stability of 2Dwrinkle like-PdQ2 is proven by positive phonon frequencies in the phonon dispersion curve. The optimized structural parameters of wrinkled pentagonal PdQ2 are in good agreement with the available experimental results. The ultimate tensile strength (UTHS) was calculated and found that, penta-PdS2 monolayer can withstand up to 16% (18%) strain along x (y) direction with 3.44 GPa (3.43 GPa). While, penta-PdSe2 monolayer can withstand up to 17% (19%) strain along x (y) dirrection with 3.46 GPa (3.40 GPa). It is found that, the penta-PdQ2 monolayers has the semiconducting behavior with indirect band gap of 0.94 and 1.26 eV for 2D-PdS2 and 2D-PdSe2, respectively. More interestingly, at room temperacture, the hole mobilty (electron mobility) obtained for 2D-PdS2 and PdSe2 are 67.43 (258.06) cm2 V-1 s-1 and 1518.81 (442.49) cm2 V-1 s-1, respectively. In addition, I-V characteristics of PdSe2 monolayer show strong negative differential conductance (NDC) region near the 3.57 V. The Shockly-Queisser (SQ) effeciency prameters of PdQ2 monolayers are also explored and the highest SQ efficeinciy obtained for PdS2 is 33.93% at -5% strain and for PdSe2 is 33.94% at -2% strain. The penta-PdQ2 exhibits high optical absorption intensity in the UV region, up to 4.04 × 105 (for PdS2) and 5.28 × 105 (for PdSe2), which is suitable for applications in optoelectronic devices. Thus, the ultrathin PdQ2 monolayers could be potential material for next-generation solar-cell applications and high performance nanodevices.

10.
J Phys Chem A ; 126(8): 1345-1359, 2022 Mar 03.
Artigo em Inglês | MEDLINE | ID: mdl-35188378

RESUMO

Nanoclusters are materials of paramount catalytic importance. Among various unique properties featured by nanoclusters, a pronounced relativistic effect can be a decisive parameter in governing their catalytic activity. A concise study delineating the role of relativistic effects in nanocluster catalysis is carried by investigating the oxygen reduction reaction (ORR) activity of a Pt7 subnanometer cluster. Global optimization analysis shows the critical role of spin-orbit coupling (SOC) in regulating the relative stability between structural isomers of the cluster. An overall improved ORR adsorption energetics and differently scaled adsorption-induced structural changes are identified with SOC compared to a non-SOC scenario. Ab initio atomistic thermodynamics analysis predicted nearly identical phase diagrams with significant structural differences for high coverage oxygenated clusters under realistic conditions. Though inclusion of SOC does not bring about drastic changes in the overall catalytic activity of the cluster, it is having a crucial role in governing the rate-determining step, transition-state configuration, and energetics of elementary reaction pathways. Furthermore, a statistical ensemble-based approach illustrates the strong contribution of low-energy local minimum structural isomers to the total ORR activity, which is significantly scaled up along the activity improving direction within the SOC framework. The study provides critical insights toward the importance of relativistic effects in determining various catalytic activity relevant features of nanoclusters.

11.
ACS Omega ; 6(49): 33240-33252, 2021 Dec 14.
Artigo em Inglês | MEDLINE | ID: mdl-34926876

RESUMO

Since the inception of organic-inorganic hybrid perovskites of ABX3 stoichiometry in 2009, there has been enormous progress in envisaging efficient solar cell materials throughout the world, from both the theoretical and experimental perspectives. Despite achieving 25.5% efficiency, hybrid halide perovskites are still facing two main challenges: toxicity due to the presence of lead and device stability. Two particular families with A3B2X9 and A2MM'X6 stoichiometries have emerged to address these two prime concerns, which have restrained the advancement of solar energy harvesting. Several investigations, both experimental and theoretical, are being conducted to explore the holy-grail materials, which could be optimum for not only efficient but also stable and nontoxic photovoltaics technology. However, the trade-off among stability, efficiency, and toxicity in such solar energy materials is yet to be completely resolved, which requires a systematic overview of A3B2X9- and A2MM'X6-based solar cell materials. Therefore, in this timely and relevant perspective, we have focused on these two particular promising families of perovskite materials. We have portrayed a roadmap projecting the recent advancements from both theoretical and experimental perspectives for these two exciting and promising solar energy material families while amalgamating our critical viewpoint with a future outlook.

12.
ACS Appl Mater Interfaces ; 13(47): 56254-56264, 2021 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-34783528

RESUMO

The photo-/electrocatalysts with high activities for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and the oxygen reduction reaction (ORR) are of significance for the advancement of photo-/electrochemical energy systems such as solar energy to resolve the global energy crisis, reversible water electrolyzers, metal-air batteries, and fuel cells. In the present work, we have systematically investigated the photochemical performance of the 2D ß-antimonene (ß-Sb) monolayer. From density functional theory investigations, ß-Sb with single-atom doping possesses a trifunctional photocatalyst with high energetics and thermal stabilities. In particular, it is predicted that the performance of the HER activity of ß-Sb will be superior to most of the 2D materials. Specifically, ß-Sb with single atom replacement has even superior that the reference catalysts IrO2(110) and Pt(111) with relatively low overpotential values for ORR and OER mechanisms. The superior catalytic performance of ß-Sb has been described by its electronic structures, charge transfer mechanism, and suitable valence and conduction band edge positions versus normal hydrogen electrode. Meanwhile, the low overpotential of multifunctional photocatalysts of the Bi@ß-Sb monolayer makes them show a remarkable performance in overall water splitting (0.06 V for HER, 0.25 V for OER, and 0.31 V for ORR). In general, the Bi@ß-Sb monolayer may be an excellent trifunctional catalyst that exhibits high activity toward all electrode reactions of hydrogen and oxygen.

13.
ACS Appl Mater Interfaces ; 13(47): 56116-56130, 2021 Dec 01.
Artigo em Inglês | MEDLINE | ID: mdl-34783535

RESUMO

The ability to tune the interfacial region in core-shell nanocomposites with a surface reconstruction as a source for surface energy (de)stabilization is presented. We consider Zn-doped nickel molybdate (NiMoO4) (ZNM) as a core crystal structure and AWO4 (A = Co or Mg) as a shell surface. Based on the density-functional theory method, the interfacial models of Zn-doped NiMoO4@AWO4 (ZNM@AW) core@shell structures are simulated and revealed to undergo surface reconstruction on the (-110) and (-202) surfaces of the AW shells, where the surface degradation of ZNM@MW(-110) is observed. The theoretical simulation is validated against the electrochemical performance of supercapacitor studies. To verify, we synthesize the hierarchical ZNM@AW core@shell semiconductor structured nanocomposites grown on a nickel foam conductive substrate using a facile and green two-step hydrothermal method. The morphology and chemical and electrochemical properties of the hierarchically structured nanocomposites are characterized in detail. The performance of the core@shell is significantly affected by the chosen intrinsic properties of metal oxides and exhibited high performance compared to a single-component system in supercapacitors. The proposed asymmetric device, Zn-doped NiMoO4@CoWO4 (ZNM@CW)||activated carbon, exhibits a superior pseudo-capacitance, delivering a high areal capacitance of 0.892 F cm-2 at a current density of 2 mA cm-2 and an excellent cycling stability of 96% retention of its initial capacitance after 1000 charge-discharge cycles. These fundamental theoretical and experimental insights with the extent of the surface reconstruction sufficiently explain the storage properties of the studied materials.

14.
Sci Rep ; 11(1): 19415, 2021 Sep 30.
Artigo em Inglês | MEDLINE | ID: mdl-34593883

RESUMO

The subtle interplay of strong electronic correlations in a distorted crystal lattice often leads to the evolution of novel emergent functionalities in the strongly correlated materials (SCM). Here, we unravel such unprecedented commensurate (COM) and incommensurate (ICOM) charge ordered (CO) phases at room temperature in a simple transition-metal mono-oxide, namely CoO. The electron diffraction pattern unveils a COM ([Formula: see text]=[Formula: see text] and ICOM ([Formula: see text]) periodic lattice distortion. Transmission electron microscopy (TEM) captures unidirectional and bidirectional stripe patterns of charge density modulations. The widespread phase singularities in the phase-field of the order parameter (OP) affirms the abundant topological disorder. Using, density functional theory (DFT) calculations, we demystify the underlying electronic mechanism. The DFT study shows that a cation disordering ([Formula: see text]) stabilizes Jahn-Teller (JT) distortion and localized aliovalent [Formula: see text] states in CoO. Therefore, the lattice distortion accompanied with mixed valence states ([Formula: see text]) states introduces CO in CoO. Our findings offer an electronic paradigm to engineer CO to exploit the associated electronic functionalities in widely available transition-metal mono-oxides.

15.
Indian J Plast Surg ; 54(3): 253-256, 2021 Sep.
Artigo em Inglês | MEDLINE | ID: mdl-34667507
16.
Phys Chem Chem Phys ; 23(41): 23625-23642, 2021 Oct 27.
Artigo em Inglês | MEDLINE | ID: mdl-34664047

RESUMO

This joint experimental and theoretical study of the structural and vibrational properties of ß-In2S3 upon compression shows that this tetragonal defect spinel undergoes two reversible pressure-induced order-disorder transitions up to 20 GPa. We propose that the first high-pressure phase above 5.0 GPa has the cubic defect spinel structure of α-In2S3 and the second high-pressure phase (ϕ-In2S3) above 10.5 GPa has a defect α-NaFeO2-type (R3̄m) structure. This phase, related to the NaCl structure, has not been previously observed in spinels under compression and is related to both the tetradymite structure of topological insulators and to the defect LiTiO2 phase observed at high pressure in other thiospinels. Structural characterization of the three phases shows that α-In2S3 is softer than ß-In2S3 while ϕ-In2S3 is harder than ß-In2S3. Vibrational characterization of the three phases is also provided, and their Raman-active modes are tentatively assigned. Our work shows that the metastable α phase of In2S3 can be accessed not only by high temperature or varying composition, but also by high pressure. On top of that, the pressure-induced ß-α-ϕ sequence of phase transitions evidences that ß-In2S3, a BIII2XV3 compound with an intriguing structure typical of AIIBIII2XVI4 compounds (intermediate between thiospinels and ordered-vacancy compounds) undergoes: (i) a first phase transition at ambient pressure to a disordered spinel-type structure (α-In2S3), isostructural with those found at high pressure and high temperature in other BIII2XV3 compounds; and (ii) a second phase transition to the defect α-NaFeO2-type structure (ϕ-In2S3), a distorted NaCl-type structure that is related to the defect NaCl phase found at high pressure in AIIBIII2XVI4 ordered-vacancy compounds and to the defect LiTiO2-type phase found at high pressure in AIIBIII2XVI4 thiospinels. This result shows that In2S3 (with its intrinsic vacancies) has a similar pressure behaviour to thiospinels and ordered-vacancy compounds of the AIIBIII2XVI4 family, making ß-In2S3 the union link between such families of compounds and showing that group-13 thiospinels have more in common with ordered-vacancy compounds than with oxospinels and thiospinels with transition metals.

17.
Small ; 17(42): e2102037, 2021 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-34528384

RESUMO

Atomic design of a 2D-material such as graphene can be substantially influenced by etching, deliberately induced in a transmission electron microscope. It is achieved primarily by overcoming the threshold energy for defect formation by controlling the kinetic energy and current density of the fast electrons. Recent studies have demonstrated that the presence of certain species of atoms can catalyze atomic bond dissociation processes under the electron beam by reducing their threshold energy. Most of the reported catalytic atom species are single atoms, which have strong interaction with single-layer graphene (SLG). Yet, no such behavior has been reported for molecular species. This work shows by experimentally comparing the interaction of alkali and halide species separately and conjointly with SLG, that in the presence of electron irradiation, etching of SLG is drastically enhanced by the simultaneous presence of alkali and iodine atoms. Density functional theory and first principles molecular dynamics calculations reveal that due to charge-transfer phenomena the CC bonds weaken close to the alkali-iodide species, which increases the carbon displacement cross-section. This study ascribes pronounced etching activity observed in SLG to the catalytic behavior of the alkali-iodide species in the presence of electron irradiation.

18.
Nanomaterials (Basel) ; 11(9)2021 Sep 21.
Artigo em Inglês | MEDLINE | ID: mdl-34578775

RESUMO

In this work, the potentials of two-dimensional Ti2N and its derivative nanosheets Ti2NT2(T=O, F, OH) for some harmful nitrogen-containing gas (NCG) adsorption and sensing applications have been unveiled based on the quantum-mechanical Density Functional Theory calculations. It is found that the interactions between pure Ti2N and NCGs (including NO, NO2, and NH3 in this study) are very strong, in which NO and NO2 can even be dissociated, and this would poison the substrate of Ti2N monolayer and affect the stability of the sensing material. For the monolayer of Ti2NT2(T=O, F, OH) that is terminated by functional groups on surface, the adsorption energies of NCGs are greatly reduced, and a large amount of charges are transferred to the functional group, which is beneficial to the reversibility of the sensing material. The significant changes in work function imply the good sensitivity of the above mentioned materials. In addition, the fast response time further consolidates the prospect of two-dimensional Ti2NT2 as efficient NCGs' sensing materials. This theoretical study would supply physical insight into the NCGs' sensing mechanism of Ti2N based nanosheets and help experimentalists to design better 2-D materials for gas adsorption or sensing applications.

19.
Sci Rep ; 11(1): 16403, 2021 Aug 12.
Artigo em Inglês | MEDLINE | ID: mdl-34385486

RESUMO

Hafnium hydrogen compounds have recently become the vibrant materials for structural prediction at high pressure, from their high potential candidate for high-temperature superconductors. In this work, we predict [Formula: see text] by exploiting the evolutionary searching. A high-pressure phase adopts a sodalite-like clathrate structure, showing the body-centered cubic structure with a space group of [Formula: see text]. The first-principles calculations have been used, including the zero-point energy, to investigate the probable structures up to 600 GPa, and find that the [Formula: see text] structure is thermodynamically and dynamically stable. This remarkable result of the [Formula: see text] structure shows the van Hove singularity at the Fermi level by determining the density of states. We calculate a superconducting transition temperature ([Formula: see text]) using Allen-Dynes equation and demonstrated that it exhibits superconductivity under high pressure with relatively high-[Formula: see text] of 132 K.

20.
J Comput Chem ; 42(27): 1944-1958, 2021 Oct 15.
Artigo em Inglês | MEDLINE | ID: mdl-34309891

RESUMO

Metal nanoclusters are an important class of materials for catalytic applications. Sub nanometer clusters are relatively less explored for their catalytic activity on account of undercoordinated surface structure. Taking this into account, we studied platinum-based sub nanometer clusters for their catalytic activity for oxygen reduction reaction (ORR). A comprehensive analysis with global optimization is carried out for structural prediction of the platinum clusters. The energetic and electronic properties of interactions of clusters with reaction intermediates are investigated. The role of structural sensitivity in the dynamics of clusters is unraveled, and unique intermediate specific interactions are identified. ORR energetics is examined, and exceptional activity for sub nanometer clusters are observed. An inverse size versus activity relationship is identified, challenging the conventional trends followed by larger nanoclusters. The principal role of atomicity in governing the catalytic activity of nanoclusters is illustrated. The structural norms governing the sub nanometer cluster activity are shown to be markedly different from larger nanoclusters.

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