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The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

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Single-atom metal-modified graphenylene as a high-activity catalyst for CO and NO oxidation

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The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study

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Anchoring nanosized Pd on three-dimensional boron- and nitrogen-codoped graphene aerogels as a highly active multifunctional electrocatalyst for formic acid and methanol oxidation reactions

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Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

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Repairing the N-vacancy in an InN monolayer using NO molecules: a first-principles study

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Identifying key factors of peroxymonosulfate activation on single-atom M–N–C catalysts: a combined density functional theory and machine learning study

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Efficient exploration of transition-metal decorated MXene for carbon monoxide sensing using integrated active learning and density functional theory

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DFT investigation of Ni-doped graphene: catalytic ability to CO oxidation

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Rapid and long-lasting acceleration of zero-valent iron nanoparticles@Ti3C2-based MXene/peroxymonosulfate oxidation with bi-active centers toward ranitidine removal

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Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

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Catalytic conversion of CHx and CO2 on non-noble metallic impurities in graphene

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A computational study of CO oxidation reactions on metal impurities in graphene divacancies

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Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene

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A promising single atom catalyst for CO oxidation: Ag on boron vacancies of h-BN sheets

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AlN4-Graphene as an efficient catalyst for CO oxidation: a DFT study

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Understanding of the Oxidation Behavior of Benzyl Alcohol by Peroxymonosulfate via Carbon Nanotubes Activation

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Bacteria-supported manganese oxide for enhanced fluoroquinolone antibiotics removal in peroxymonosulfate oxidation system

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First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene

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A single Mn atom supported by a boron-vacancy in a BN monolayer: An encouraging catalyst for CO oxidation

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Pyridinic nitrogen doped nanoporous graphene as desalination membrane: Molecular simulation study

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Highly efficient micropollutant decomposition by ultrathin amorphous cobalt-iron oxide nanosheets in peroxymonosulfate-mediated membrane-confined catalysis

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A promising controllable CO2 capture and separation materials for CO2/CH4/H2 under electric field

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Metal Element Doping Graphene for the Oxygen Electrode: A Density Functional Calculation

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Tailoring the sensing capability of 2H-MoSe2 via 3d transition metal decoration

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Al-doped hexa-peri-hexabenzocoronene nanographene as an electronic CO gas sensor

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Stability and Catalytic Performance of Single‐Atom Supported on Ti2CO2 for Low‐Temperature CO Oxidation: A First‐Principles Study

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Nitrogen-doped penta-graphene as a superior catalytic activity for CO oxidation

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Boosting graphene reactivity with co-doping of boron and nitrogen atoms: CO oxidation by O2 molecule

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First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

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Condensed Matter, 2019, 4, 65
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NO reduction by CO molecule over Si-doped boron nitride nanosheet: A dispersion-corrected DFT study

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The coordination of Al on pyridinic-N doped graphene as electrons reservoir for efficiently catalyzing CO oxidization

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One-dimensional 3d-TM–solophene polymers as high-activity single‐atom catalysts for CO oxidation

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Excellent sulfur and water resistance for CO oxidation on Pt single-atom-catalyst supported by defective graphene: The effect of vacancy type

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Theoretical evaluation on single-atom Fe doped divacancy graphene for catalytic CO and NO oxidation by O2 molecules

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The adsorption behaviours of Pt adatom on pristine and defective bilayer graphene

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Recent advances in catalytic systems in the prism of physicochemical properties to remediate toxic CO pollutants: A state-of-the-art review

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A Comparative Study of CO Oxidation on Nitrogen‐ and Phosphorus‐Doped Graphene

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Substitutionally doped phosphorene: electronic properties and gas sensing

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Nanotechnology, 2016, 27, 065708
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Electronic Structures and Adsorption of Li-Doped Graphenes for CO

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CO Oxidation Catalyzed by a Single Ti Atom Supported on Divacancy Defective Graphene: A Dispersion‐Corrected DFT Study

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A DFT study on SO3 capture and activation over Si- or Al-doped graphene

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Mechanistic insights into the CO oxidation reaction catalyzed by P-coordinated metal-doped graphene: The roles of phosphorus and metal atom

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Recent Progresses in Two‐Dimensional Carbon‐Metal Composites for Catalysis Applications

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Recent progress in single-atom alloys: Synthesis, properties, and applications in environmental catalysis

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Effects of carbon vacancies on the CO oxidation on Cu double atom catalyst supported by graphene

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Enhanced pizeopotential-mediated catalytic oxidation mechanism of formaldehyde and anti-deactivation performance onto ZnO surface

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Mechanistic insights into PVC microplastic adsorption on montmorillonite: A first-principles approach toward pollution control

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Mechanism of formaldehyde oxidation on the surface of N-doped Pd/MgAl catalysts: A combination of density functional theory and microkinetic study

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Single Atom Catalysts on Carbon‐Based Materials

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CO oxidation on Mn-N4 porphyrin-like carbon nanotube: A DFT-D study

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Tungsten-Embedded Graphene: Theoretical Study on a Potential High-Activity Catalyst toward CO Oxidation

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Single–atom manganese and nitrogen co-doped graphene as low-cost catalysts for the efficient CO oxidation at room temperature

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Enhancement of the Stability of Fluorine Atoms on Defective Graphene and at Graphene/Fluorographene Interface

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N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study

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First-Principles Study of the Reaction between Fluorinated Graphene and Ethylenediamine

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Morphology effects on surface chemical properties and lattice defects of Cu/CeO2 catalysts applied for low-temperature CO oxidation

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