Roles of Oxygen-Containing Functional Groups in Carbon for Electrocatalytic Two-Electron Oxygen Reduction Reaction.

Recent years have witnessed great research interests in developing high-performance electrocatalysts for the two-electron (2e-) oxygen reduction reaction (ORR) that enables the sustainable and flexible synthesis of H2O2. Carbon-based electrocatalysts exhibit attractive catalytic performance for the 2e- ORR, where oxygen-containing functional groups (OFGs) play a decisive role. However, current understanding is far from adequate, and the contribution of OFGs to the catalytic performance remains controversial. Therefore, a critical overview on OFGs in carbon-based electrocatalysts toward the 2e- ORR is highly desirable. Herein, we go over the methods for constructing OFGs in carbon including chemical oxidation, electrochemical oxidation, and precursor inheritance. Then we review the roles of OFGs in activating carbon toward the 2e- ORR, focusing on the intrinsic activity of different OFGs and the interplay between OFGs and metal species or defects. At last, we discuss the reasons for inconsistencies among different studies, and personal perspectives on the future development in this field are provided. The results provide insights into the origin of high catalytic activity and selectivity of carbon-based electrocatalysts toward the 2e- ORR and would provide theoretical foundations for the future development in this field.

Engineering Detrimental Functional Groups in Conductive Additives Toward High-Performance All-Solid-State Batteries.

Conductive additives are of great importance for the adequate utilization of active materials in all-solid-state lithium batteries by establishing conductive networks in the composite cathode. However, it usually causes severe interfacial side reactions with solid electrolytes, especially sulfide electrolytes, leading to sluggish ion transportation and accelerated performance degradation. Herein, a simple hydrogen thermal reduction process is proposed on a commonly used conductive additive Super P, which effectively removes the surface oxygen functional groups and weakens the interfacial side reactions with sulfide. With a small amount of 1 wt % reduced Super P, ASSLBs demonstrates a competitive capacity of 180.2 mAh g-1, which is much higher than the 130.8 mAh g-1 of untreated Super P. Impressively, reduced Super P based ASSLBs also exhibit a higher capacity retention of 81.8 % than 64.6 % of untreated Super P. The cathode interfacial chemical evolutions reveal that reduced Super P could effectively alleviate the side reactions of sulfide. Reduced Super P shows better reversible capacity compared to reduced carbon nanofiber with almost no loss of capacity retention, due to its more complete conductive network. Our results highlight the importance of oxygen-containing functional groups for conductive additives, lightening the prospect of low-cost 0D conductive additives for practical ASSLBs.

Revealing the generation of reactive oxygen species in hydrochar and pyrochar: Insight into rational regulation of free radicals and catalytic mechanism.

The removal of organic pollutants by biochar has been extensively studied. However, the differences in the removal mechanisms of contaminants by biochar obtained from different preparation techniques have not been thoroughly elucidated. In this study, the catalytic performances of hydrochar (HC) and pyrochar (PC) were compared in the dark and light. Owing to more persistent free radicals (PFRs), greater defects and stronger charge transfer ability on the surface, PC could produce a certain concentration of superoxide radicals (•O2-) even in the dark, making its degradation efficiency for benzoic acid (BA) 11% higher than that of HC. On the contrary, when the light was turned on, HC rather than PC can generate a higher amount of hydroxyl radical (•OH), resulting in an 11% higher degradation efficiency of BA compared to PC. The improvement of catalytic performance in HC originated from its oxygen-containing functional groups (OFGs), which was beneficial for its effective production of singlet oxygen (1O2) and ·OH under light exposure. For PC, its photocatalytic activity depended mainly on the formation of 1O2 induced by the triplet of DOM (dissolved organic matter), but the lack of oxidative ·OH in its system leads to a lower degradation efficiency than that of HC. To prove the universal applicability of this rule for biochar materials, HC and PC materials obtained from soybean residue were also prepared for degrading BA. This work is devoted to an in-depth exploration of the catalytic activation mechanism of biochar obtained by different technological methods, and can create conditions for the generation of more dominant reactive oxygen species (ROS) on biochar, thus providing the guidance for environmental remediation.

Evolution of Oxygen Content of Graphene Oxide for Humidity Sensing.

Graphene oxide (GO) has shown significant potential in humidity sensing. It is well accepted that the oxygen-containing functional groups in GO significantly influence its humidity sensing performance. However, the relationship between the content of these groups and the humidity sensing capability of GO-based sensors remains unclear. In the present work, we investigate the role of oxygen-containing functional groups in the humidity sensing performance by oxidizing graphite with mesh numbers 80-120, 325, and 8000 using the Hummers method, resulting in GO-80, GO-325, and GO-8000. Infrared spectroscopy (IR) and X-ray photoelectron spectroscopy (XPS) were used to identify the types and quantification of oxygen-containing functional groups. Molecular dynamics simulation is used to simulate the adsorption energy, intercalation dynamics, and hydrogen bonding of water molecules. Electrochemical tests were used to compare the adsorption/desorption time and response sensitivity of graphene oxide to humidity. It is proposed that hydroxyl and carboxyl groups are the main contributing groups to humidity sensing. GO-8000 shows a relatively fast response time, but the large number of carboxyl groups will hinder intercalation of water molecules, thus exhibiting lower sensitivity. This research provides a reference for the future development of graphene-based sensors, catalysts, and environmental materials.

Commonly Neglected Ester Groups Enhanced Microwave Absorption.

Oxygen-containing functional groups have high potential to excite polarization loss. The nature and mechanism of the polarization loss brought on by oxygen-containing functional groups, however, remain unclear. In this study, metal-organic framework precursors are in situ pyrolyzed to produce ultrathin carbon nanosheets (UCS) that are abundant in oxygen functional groups. By altering the pyrolysis temperature, the type and concentration of functional groups are altered to produce good microwave absorption capabilities. It is demonstrated that the main processes of electromagnetic loss are polarization caused by "field effects and induced effects" brought on by strongly polar ester functional groups. Moreover, links between various oxygen functional groups and structural flaws are established, and their respective contributions to polarization are sharply separated. The sample with the highest ester group content ultimately achieves an effective absorption bandwidth of 6.47 GHz at a pyrolysis temperature of 800°C. This research fills a theoretical hole in the frequently overlooked polarization mechanism in the microwave band by defining the key polarization parameters in chaotic multiple dipole systems and, in particular, redefining the significance of ester groups.

Synthesis of hydrophilic carbon nanotube sponge via post-growth thermal treatment.

Clean water is vital for healthy ecosystems, for human life and, in a broader sense, it is directly linked to our socio-economic development. Nevertheless, climate change, pollution and increasing world population will likely make clean water scarcer in the near future. Consequently, it becomes imperative to develop novel materials and more efficient ways of treating waste and contaminated water. Carbon nanotube (CNT) sponges, for example, are excellent in removing oleophilic contaminants; however, due to their super-hydrophobic nature, they are not as efficient when it comes to absorbing water-soluble substances. Here, by means of a scalable method consisting of simply treating CNT sponges at mild temperatures in air, we attach oxygen-containing functional groups to the CNT surface. The functionalized sponge becomes hydrophilic while preserving its micro- and macro-structure and can therefore be used to successfully remove toxic contaminants, such as pesticides, that are dissolved in water. This discovery expands the current range of applications of CNT sponges to those fields in which a hydrophilic character of the sponge is more suitable.

Enhanced Microbial Ferrihydrite Reduction by Pyrogenic Carbon: Impact of Graphitic Structures.

Electron-shuttling agents such as pyrogenic carbon (PC) can mediate long-distance electron transfer and play numerous key roles in aquatic and soil biogeochemical processes. The electron-shuttling capacity of PC relies on both the surface oxygen-containing functional groups and bulk graphitic structures. Although the impacts of oxygen-containing functional groups on the electron-shuttling performance of PC are well studied, there remains insufficient understanding on the function of graphitic structures. Here, we studied the functions of PC in mediating microbial (Shewanella oneidensis MR-1) reduction of ferrihydrite, a classic and geochemically important soil redox process. The results show that PC enhanced microbial ferrihydrite reduction by 20-115% and the reduction rates increased with PC pyrolysis temperature increasing from 500 to 900 °C. For PC prepared at low temperature (500-600 °C), the electron-shuttling capacity of PC is mainly attributed to its oxygen-containing functional groups, as indicated by a 50-60% decline in the ferrihydrite reduction rate when PC was reduced under a H2 atmosphere to remove surface oxygen-containing functional groups. In stark contrast, for PC prepared at higher temperature (700-900 °C), the formation of PC graphitic structures was enhanced, as suggested by the higher electrical conductivity; accordingly, the graphitic structure exhibits greater importance in shuttling electrons, as demonstrated by a minor decline (10-18%) in the ferrihydrite reduction rate after H2 treatment of PC. This study provides new insights into the nonlinear and combined role of graphitic structures and oxygen-containing functional groups of PC in mediating electron transfer, where the pyrolysis temperature of PC acts as a key factor in determining the electron-shuttling pathways.

Preparation of Graphite Oxide Containing Different Oxygen-Containing Functional Groups and the Study of Ammonia Gas Sensitivity.

A series of graphite oxide samples were prepared using the modified Hummers method. Flake graphite was used as the raw material and the reaction temperature of the aqueous solution was changed (0 °C, 30 °C, 50 °C, 60 °C, 70 °C, 80 °C, and 100 °C). X-ray diffraction, Fourier-transform infrared spectroscopy, Raman spectral analysis, X-ray photoelectron spectroscopy, and contact angle tests were performed to characterize the structure, chemical bonding, type, and content of oxygen-containing functional groups of the graphite oxide samples. The results showed that the type and content of each oxygen-containing functional group could be controlled by changing the reaction temperature with the addition of water. As the temperature of the system increased, the degree of oxidation of the graphite oxide samples first increased and then decreased. Too high a temperature (100 °C) of the system led to the formation of epoxy groups by the decomposition of some hydroxyl groups in the samples, causing the reduction of oxygen-containing functional groups between the graphite layers, poor hydrophilic properties, and low moisture content. When the system temperature was 50 °C, the interlayer spacing of the graphite oxide samples was at its highest, the graphite was completely oxidized (C/O = 1.85), and the oxygen-containing functional groups were mainly composed of hydroxyl groups (accounting for approximately 28.88% of the total oxygen-containing functional groups). The high content of hydroxyl and carboxyl groups had good hydrophilic ability and showed the highest moisture content. The sample at 50 °C had better sensitivity to ammonia because of its high hydroxyl group and carboxyl group content, with the sample showing an excellent profile when the ammonia concentration was 20⁻60 ppm.

A Phase-Separation Route to Synthesize Porous CNTs with Excellent Stability for Na+ Storage.

Porous carbon nanotubes (CNTs) are obtained by removing MoO2 nanoparticles from MoO2 @C core@shell nanofibers which are synthesized by phase-segregation via a single-needle electrospinning method. The specific surface area of porous CNTs is 502.9 m2 g-1 , and many oxygen-containing functional groups (COH, CO) are present. As anodes for sodium-ion batteries, the porous CNT electrode displays excellent rate performance and cycling stability (110 mA h g-1 after 1200 cycles at 5 A g-1 ). Those high properties can be attributed to the porous structure and surface modification to steadily store Na+ with high capacity. The work provides a facile and broadly applicable way to fabricate the porous CNTs and their composites for batteries, catalysts, and fuel cells.

Effect of oxygen-containing functional groups on the micromechanical behavior of biodegradable plastics and their formation of microplastics during aging.

Biodegradable plastics (BPs) are more prone to generate harmful microplastics (MPs) in a short time, which have always been ignored. Oxygenated functional group formation is considered to be a key indicator for assessing microplastic formation, while it is difficult to characterize at a very early stage. The micromechanical properties of the aging plastic during the formation of the MPs are highly influenced by the evolution of oxygen-containing functional groups, however, their relationship has rarely been revealed. Herein, we compared changes in the physicochemical properties of BPs and non-degradable plastic bags during aging in artificial seawater, soil, and air. The results showed that the oxidation of plastics in the air was the most significant, with the most prominent oxidation in BPs. The accumulation of carbonyl groups leads to a significant increase in the micromechanical properties and surface brittleness of the plastic, further exacerbating the formation of MPs. It was also verified by the FTIR, 2D-COS, AFM, and Raman spectroscopy analyses. Furthermore, the increased adhesion and roughness caused by oxygen-containing functional groups suggest that the environmental risks of BPs cannot be ignored. Our findings suggest that the testing of micromechanical properties can predicate the formation of the MPs at an early stage.

Direct carbonization of cellulose toward hydroxyl-rich porous carbons for pseudocapacitive energy storage.

Designing carbon materials with specific oxygen-containing functional groups is very attractive for the precise decoration of carbon electrode materials and the basic understanding of specific charge storage mechanisms, which contributes to the further development of high-performance carbon materials for energy storage and conversion applications. In this contribution, a hydroxyl-rich micropore-dominated porous carbon material was obtained by direct carbonization of cellulose. The content of oxygen atoms in hydroxyl form in the obtained carbon is nearly 6 at.%. With the pyrolysis temperature changed, the macroscopic morphology, the specific surface area, surface functional groups, and graphitization degree of the carbon materials were changed strongly. Besides, the carbon material obtained with a carbonization temperature of 900 °C (C9) showed enhanced specific capacitance in sulfuric acid, sodium hydroxide, and sodium sulfate aqueous electrolytes, which mainly originates from the contribution of pseudocapacitance. The pseudocapacitance mainly depends on the presence of surface hydroxyl functional groups. Besides, the pseudocapacitance value of C9 material in neutral electrolytes (151.34 F g-1) is about twice that in acidic (75.9 F g-1) and alkaline (75.78 F g-1) electrolytes.

Molecularly-regulating oxygen-containing functional groups of ramie activated carbon for high-performance supercapacitors.

Effectively managing oxygen-containing functional groups (OCFGs) within activated carbon and methodically elucidating their intricate types and proportions are essential for considerably improving the electrochemical performance of carbon-based supercapacitors. Herein, we designed a ZnCl2-based molecular regulation strategy to introduce OCFGs into ramie-activated carbon (RAC), managing different OCFGs and revealing their structure-activity relationship with electrochemical performance. Thus, this regulated RAC, with a 3.5-fold enhancement in advantageous OCFGs (a-OCFGs: CO and COO), exhibits a supreme specific capacitance of 286.4F g-1 at 1 A/g and an excellent capacitance retention rate of 89.7 % at 20 A/g in an aqueous electrolyte, considerably surpassing that of nonregulated RAC (212.0F g-1 and 81.9 %). This confirms that a-OCFGs provide ample ion-storage accommodation and suppress solvent electronic oxidation, thereby enhancing electrochemical performance. Furthermore, its electrochemical performance is competitive with that of the commercial YP-50F (129.2F g-1 at 1 A/g). Therefore, this work not only highlights the contributions of specific OCFGs to high electrochemical performance but also designs a promising commercial electrode material to meet the demands of OCFGs-adequate carbon-based energy storage devices.

Aromatic Ethers Induced Electronic Structure Reconstruction on Encapsulated Nickel Catalysts for High-Performance Catalytic Hydrogenation.

Carbon-encapsulated metal (CEM) catalysts effectively address supported metal catalyst instability by protecting the active metal with a shell. However, mass transfer limitations lead to reduced activity for catalytic hydrogenation reaction over most CEM catalysts. Herein, we introduce a dopant strategy aimed at incorporating nickel metal within graphene-like shells (GLS) featuring oxygen-containing functional groups (OFGs). The core of this strategy involves precise control of GLS modification and the demonstrated pivotal influence of aromatic ether linkages (═C-O-C) in GLS for significant enhancement of catalytic performance. The introduction of ═C-O-C into GLS with stability was beneficial to improve the work function of the catalyst and promoted electron transmission from Ni metal core to GLS, further elevating the catalytic activity, based on the Mott-Schottky effect. In addition, the experimental characterization and density functional theory (DFT) calculations showcased that the ═C-O-C reconstructed the electronic state of GLS, imparting it highly specific for the adsorption of hydrogen and para-chloronitrobenzene (p-CNB) to obtain para-chloroaniline (p-CAN) with high selectivity. This work manifested a feasible direction for the precise modulation and design of the OFGs in CEM catalysts to achieve highly efficient catalytic hydrogenation.

The electrochemical mechanism of biochar for mediating the product ratio of N2O/(N2O + N2) in the denitrification process.

The biochar electrochemical properties and surface functional groups significantly impact N2O production and reduction during denitrification process. However, its effects on N2O emissions during the denitrification process and its electrochemical mechanisms remain unclear. The study examined the impact of pristine and oxidized biochar combined with two types of nitrogen fertilizers on the N2O/(N2O + N2) ratio and N2O emissions in an incubation experiment with seven treatments: (1) CK (no application of chemical fertilizer); (2) N1 (applying (NH4)2SO4); (3) N1B ((NH4)2SO4 + pristine biochar); (4) N1BO ((NH4)2SO4 + oxidized biochar); (5) N2 (applying KNO3); (6) N2B (KNO3 + pristine biochar); (7) N2BO (KNO3 + oxidized biochar). The study found that in comparison with applying nitrogen fertilizer alone, combining pristine biochar decreased soil N2O concentration by 7.1 %-85.8 %, while combining oxidized biochar increased it by 15.7 %-125.6 %. Applying pristine biochar reduced N2O/(N2O + N2) ratio by 10.4 %-86.2 %, whereas applying oxidized biochar increased it by 12.9 %-121.6 %. The application of pristine biochar increased the nosZ gene abundance and decreased the (nirS + nirK)/nosZ ratio, which contributed to reducing N2O to N2. Compared with oxidized biochar, the oxygen-containing functional groups of pristine biochar decreased by 46.6 %, and it possessed a higher specific surface area (23.01 m2 g-1) and electrical conductivity (0.003 mS cm-1). The correlation analysis showed that DOC and inorganic nitrogen were the key environmental factors affecting N2O emissions. Additionally, the electrical conductivity, specific capacitance, and oxygen-containing functional groups of the biochar were identified as the main factors driving N2O emissions. The SEM analysis suggested that the indirect influence of biochar electrochemical properties on N2O emissions was greater than its direct influence. Our work provides fresh perspectives on reducing soil N2O emissions and establishes a theoretical foundation for the subsequent preparation of biochar materials with enhanced N2O reduction capabilities.

Improving the Adhesion of Multi-Walled Carbon Nanotubes to Titanium by Irradiating the Interface with He+ Ions: Atomic Force Microscopy and X-ray Photoelectron Spectroscopy Study.

A complex study of the adhesion of multi-walled carbon nanotubes to a titanium surface, depending on the modes of irradiation with He+ ions of the "MWCNT/Ti" system, was conducted using atomic force microscopy and X-ray photoelectron spectroscopy. A quantitative assessment of the adhesion force at the interface, performed using atomic force microscopy, demonstrated its significant increase as a result of treatment of the "MWCNT/Ti" system with a beam of helium ions. The nature of the chemical bonding between multi-walled carbon nanotubes and the surface of the titanium substrate, which causes this increase in the adhesion of nanotubes to titanium as a result of ion irradiation, was investigated by X-ray photoelectron spectroscopy. It was established that this bonding is the result of the formation of chemical C-O-Ti bonds between titanium and carbon atoms with the participation of oxygen atoms of oxygen-containing functional groups, which are localized on defects in the nanotube walls formed during ion irradiation. It is significant that there are no signs of direct bonding between titanium and carbon atoms.

Oxygen-containing functional groups in Fe3O4@three-dimensional graphene nanocomposites for enhancing H2O2 production and orientation to 1O2 in electro-Fenton.

In electro-Fenton (EF), development of a bifunctional electrocatalyst to realize simultaneous H2O2 generation and activation efficiently for generating reactive species remains a challenge. In particular, a nonradical-mediated EF is more favorable for actual wastewater remediation, and deserves more attention. In this study, three-dimensional graphene loaded with Fe3O4 nanoparticles (Fe3O4@3D-GNs) with abundant oxygen-containing functional groups (OFGs) was synchronously synthesized using a NaCl-template method and served as a cathode to establish a highly efficient and selective EF process for contaminant degradation. The amounts of OFGs can be effectively modulated via the pyrolysis temperature to regulate the 2e- oxygen reduction reaction activity and reactive oxygen species (ROS) production. The optimized Fe3O4@3D-GNs synthesized at 750 °C (Fe3O4@3D-GNs-750) with the highest -C-O-C and -C꞊O group ratios exhibited the maximum H2O2 and 1O2 yields during electrocatalysis, thus showing remarkable versatility for eliminating organic contaminants from surface water bodies. Experiments and theoretical calculations have demonstrated the dominant role of -C-O-C in generating H2O2 and the positive influence of -C꞊O sites on the production of 1O2. Moreover, the surface-bound Fe(II) favors the generation of surface-bound •OH, which steers a more favorable oxidative conversion of H2O2 to 1O2. Fe3O4@3D-GNs were proven to be less pH-dependent, low-energy, stable, and recyclable for practical applications in wastewater purification. This study provides an innovative strategy to engineer active sites to achieve the selective electrocatalysis for eliminating pollution and reveals a novel perspective for 1O2-generation mechanism in the Fenton reaction.

A complete review on the oxygen-containing functional groups of biochar: Formation mechanisms, detection methods, engineering, and applications.

Biochar is a porous carbon material generated by the thermal treatment of biomass under anaerobic or anoxic conditions with wealthy Oxygen-containing functional groups (OCFGs). To date, OCFGs of biochar have been extensively studied for their significant utility in pollutant removal, catalysis, capacitive applications, etc. This review adopted a whole system philosophy and systematically summarizes up-to-date knowledge of formation, detection methods, engineering, and application for OCFGs. The formation mechanisms and detection methods of OCFGs, as well as the relationships between OCFGs and pyrolysis conditions (such as feedstocks, temperature, atmosphere, and heating rate), were discussed in detail. The review also summarized strategies and mechanisms for the oxidation of biochar to afford OCFGs, with the performances and mechanisms of OCFGs in the various application fields (environmental remediation, catalytic biorefinery, and electrode material) being highlighted. In the end, the future research direction of biochar OCFGs was put forward.

One-Step Synthesis of Fragment-Reduced Graphene Oxide as an Electrode Material for Supercapacitors.

We herein report for the first time a simple environmentally friendly hydrothermal method for one-step synthesis of fragment-reduced graphene oxide (FrGO) under mild conditions without the addition of reducing agents, and we applied it as an electrode material for a supercapacitor. The characterization results show that the introduction of Al2O3 as a spacer and HCl as an etchant results in a macroporous/mesoporous structure, increases the fragmentation of the FrGO microtopography, shortens the electron/ion transport path, and increases the contact between the electrode material and the electrolyte. Compared to the traditional hydrothermal reduced graphene materials, FrGO shows a larger specific capacitance. The results indicate that suitable hydrothermal temperature and time can effectively promote the retention of more oxygen-containing functional groups on the graphene surface. The first-principles density functional theory (DFT) calculation results show that the electrostatic potential in carbonyl group graphene is more negative, favored by the H+ adsorption, and provides the system with a pseudocapacitive effect. Under optimized conditions, FrGO (1:4, 180 °C, 3 h) exhibits 417 F/g at 1 A/g with an outstanding capacitance retention of 78.51% at 50 A/g and exhibits remarkable stability over 20 000 charge/discharge cycles. The proposed FrGO-based synthesis method can be used to guide the development of electrode materials for various supercapacitor devices.

Characteristics of digested sludge-derived biochar for promoting methane production during anaerobic digestion of waste activated sludge.

This study investigated a novel method for enhancing methane production during anaerobic digestion of waste activated sludge with digested sludge-derived biochar (DSBC). Using response surface methodology, the following process conditions for DSBC synthesis were optimized: heating rate = 13.23 °C/min, pyrolysis temperature = 516 °C, and heating time = 192 min. DSBC significantly enhanced the methane production by 48 % and improved key coenzyme activity that accelerated the bioconversion of organic matter while promoting the decomposition and transformation of volatile fatty acids. Consequently, the lag period of methane production was shortened to 4.89 days, while the average proportion of methane greatly increased to 73.22%. Thus, DSBC could facilitate efficient methanogenesis in the anaerobic system by promoting electron transfer between syntrophic partners through the charge-discharge cycle of surface oxygen-containing functional groups. The study provides a reference for the resource utilization of anaerobic sludge residues and efficient anaerobic methanogenesis from sludge.

Mechanistic insights into the removal of As(III) and As(V) by iron modified carbon based materials with the aid of machine learning.

The machine learning (ML) technique was used to examine the effects of different microscopic material features on the ability of iron modified carbon-based materials (Fe-CBMs) to remove As(V) and As(III). The findings showed that specific CBMs and Fe-CBMs features (such as surface functionality) from sophisticated microscopic and spectroscopic techniques led to models that were more accurate than those constructed using more basic information, such as bulk elemental composition and surface area (the root-mean-square error fell by 44.7% for As(V) and 56.9% for As(III), respectively). The high non-polar carbon (NPC) content of CBMs and Fe-CBMs had a detrimental influence on As(V) and As(III) removal capability, whereas surface oxygen-containing functional groups (SOFGs) contents on CBMs and Fe-CBMs played an essential role in arsenic removal based on ML approaches. The relative importance of CO was greater by 77.8% and 40.6% than that of C-O on the elimination of As(V) and As(III), respectively. The accurate ML models are helpful for the future design of Fe-CBMs and the relative importance and partial dependence plot analysis can direct the use of Fe-CBMs for arsenic removal in a sensible manner under different application situations.