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A DFT study of CO adsorption on the pristine, defective, In-doped and Sb-doped graphene and the effect of applied electric field

https://doi.org/10.1016/j.apsusc.2019.02.244

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What this work says

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inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b03961openalex-snapshot

Uniform Zn2+-Doped BiOI Microspheres Assembled by Ultrathin Nanosheets with Tunable Oxygen Vacancies for Super-Stable Removal of NO

inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c00964openalex-snapshot

Adsorption and Gas-Sensing Performance of the Small-Molecule Gas on ZrSe2 Monolayers: A First-Principles Study

inferred← citeshttps://doi.org/10.1021/acs.langmuir.3c02464openalex-snapshot

Adsorption of NO 2 , SO 2 , H 2 S, and NH 3 on Os-Doped WSe 2 Monolayers: A First-Principles Study

inferred← citeshttps://doi.org/10.1021/acsami.4c08499openalex-snapshot

Efficient CO2 Reduction Reaction on Cu-Decorated Biphenylene

inferred← citeshttps://doi.org/10.1021/acsomega.3c00022openalex-snapshot

Ni-Decorated PtS2 Monolayer as a Strain-Modulated and Outstanding Sensor upon Dissolved Gases in Transformer Oil: A First-Principles Study

inferred← citeshttps://doi.org/10.1021/acssuschemeng.9b04181openalex-snapshot

Green Fabrication of Integrated Au/CuO/Oyster Shell Nanocatalysts with Oyster Shells as Alternative Supports for CO Oxidation

inferred← citeshttps://doi.org/10.1021/prechem.6c00087openalex-snapshot

CO Adsorption on Pt, Rh, and Pt–Rh Fuel Cell Nanocatalysts Supported on Bilayer Graphene from the Metal-to-Amorphous Phase Transition

inferred← citeshttps://doi.org/10.1039/c9ra04589aopenalex-snapshot

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

inferred← citeshttps://doi.org/10.1039/d0cp03279dopenalex-snapshot

Towards developing efficient metalloporphyrin-based hybrid photocatalysts for CO 2 reduction; an ab initio study

inferred← citeshttps://doi.org/10.1039/d0nr05774fopenalex-snapshot

Role of defects in carbon materials during metal-free formic acid dehydrogenation

inferred← citeshttps://doi.org/10.1039/d0ra06760aopenalex-snapshot

Adsorption and sensing of CO and NH 3 on chemically modified graphene surfaces

inferred← citeshttps://doi.org/10.1039/d2cp04753eopenalex-snapshot

Adsorption properties of small gas molecules on SnSe 2 monolayer supported with transition metal: first-principles calculations

inferred← citeshttps://doi.org/10.1039/d3cy00213fopenalex-snapshot

Carbon defects promoting syngas into liquid fuels over Fe 3 C@C catalysts

inferred← citeshttps://doi.org/10.1039/d3ra00624gopenalex-snapshot

Adsorption of singlet and triplet oxygen on B-doped graphene: adsorption and electronic characteristics

inferred← citeshttps://doi.org/10.1063/5.0046130openalex-snapshot

The structural, electronic and optical properties of in-doped ZnO monolayer: A first principles study

inferred← citeshttps://doi.org/10.1080/00268976.2024.2384438openalex-snapshot

Adsorption properties of HCN, NO, and NH 3 on transition metal-doped AA-stacked bilayer graphene: first principle study

inferred← citeshttps://doi.org/10.1080/00268976.2024.2389322openalex-snapshot

DFT simulations of Al-doped MoTe 2 monolayer as an HCHO and C 2 H 3 Cl gas sensor for status evaluation of a dry-type reactor in the HVDC converter station

inferred← citeshttps://doi.org/10.1080/00268976.2024.2432506openalex-snapshot

Fault signature gas sensing by the Ni-dispersed SnS 2 monolayer for operation status evaluation of dry-type transformer: a first-principles study

inferred← citeshttps://doi.org/10.1088/1361-6463/ab52d9openalex-snapshot

Atmospheric adsorption on pristine and nitrogen-doped graphene: doping-dependent, spatially selective

inferred← citeshttps://doi.org/10.1088/1361-6463/ad2336openalex-snapshot

Detection of type-Ⅱ diabetes using graphene-based biosensors

inferred← citeshttps://doi.org/10.1088/1361-6641/ac2963openalex-snapshot

Study on electronic properties and charge transfer doping of organic molecules adsorbed g-GaN monolayer

inferred← citeshttps://doi.org/10.1088/1361-6641/ad752aopenalex-snapshot

The adsorption performance of harmful gas (CO, SO) on doped graphene: a first-principle study

inferred← citeshttps://doi.org/10.1088/1402-4896/acbdc9openalex-snapshot

A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH3 and SbH3

inferred← citeshttps://doi.org/10.1088/1402-4896/ad1378openalex-snapshot

Influence of ‘period four’ transition metal doping in graphene on adsorption and transduction characteristics for CO gas- A detailed ab-initio perspective

inferred← citeshttps://doi.org/10.1088/1402-4896/ae2167openalex-snapshot

Sensing behavior of pristine and defective GaN sheets for dihydrogen chalcogenides H 2 X (X = O, S, Se, and Te) using density functional theory

inferred← citeshttps://doi.org/10.1088/1674-1056/acc935openalex-snapshot

Modulation of CO adsorption on 4,12,2-graphyne by Fe atom doping and applied electric field

inferred← citeshttps://doi.org/10.1103/physrevb.105.224425openalex-snapshot

Understanding the sp magnetism in substitutional doped graphene

inferred← citeshttps://doi.org/10.1109/icept47577.2019.245149openalex-snapshot

P Doped GaS: A Promising Candidate for NH3 Sensor With High Sensitivity and Selectivity

inferred← citeshttps://doi.org/10.1140/epjb/s10051-024-00755-8openalex-snapshot

Theoretical investigation of the sensing capabilities of intrinsic and Fe-modified net-Y on SF$$_6$$ decomposition products

inferred← citeshttps://doi.org/10.1140/epjp/s13360-025-06893-xopenalex-snapshot

Defect modulation and electric field effects on NO2 and NO adsorption on monolayer PdSe2: a first-principles study

inferred← citeshttps://doi.org/10.1142/s0217984924500325openalex-snapshot

A fundamental study on the electronic and optical properties of graphene oxide under an external electric field

inferred← citeshttps://doi.org/10.17576/jsm-2023-5202-23openalex-snapshot

First Principles Study of Toxic Gas Molecules Adsorption on Group IVA (C, Si, Ge) 2-Dimensional Materials

inferred← citeshttps://doi.org/10.21203/rs.3.rs-656641/v1openalex-snapshot

Sensing Properties of Vacancy and Pd-Doped Graphene Layer: A First-Principles Study

inferred← citeshttps://doi.org/10.2139/ssrn.4882732openalex-snapshot

Comparison of Delivery and Sensing Properties of Graphene and Graphene-Like Nanomaterials for Antiviral Drug Favipiravir

inferred← citeshttps://doi.org/10.2991/978-94-6463-196-8_34openalex-snapshot

Adsorption Study of Carbon Monoxide on Modified Metal and Non-metallic Surface Using Density Functional Theory: A Short Review Towards Functional Materials

inferred← citeshttps://doi.org/10.33448/rsd-v10i8.17567openalex-snapshot

Cálculos químicos quânticos e seus usos

inferred← citeshttps://doi.org/10.3390/catal12020111openalex-snapshot

Co and Ni Incorporated γ-Al2O3 (110) Surface: A Density Functional Theory Study

inferred← citeshttps://doi.org/10.3390/inorganics14100257openalex-snapshot

Tailoring the Gas Sensing Performance of ZrS2 Monolayers via Noble Metal Doping for Thermal Runaway Gas Detection in LIBs: A First-Principles Study

inferred← citeshttps://doi.org/10.3390/nano10020299openalex-snapshot

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

inferred← citeshttps://doi.org/10.3390/nano11010231openalex-snapshot

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

inferred← citeshttps://doi.org/10.3390/nano12162739openalex-snapshot

Hybrid MXene-Graphene/Hexagonal Boron Nitride Structures: Electronic and Molecular Adsorption Properties

inferred← citeshttps://doi.org/10.3390/s21020580openalex-snapshot

Finite Element Modelling of Bandgap Engineered Graphene FET with the Application in Sensing Methanethiol Biomarker

inferred← citeshttps://doi.org/10.3390/s21061992openalex-snapshot

Recent Developments in Graphene-Based Toxic Gas Sensors: A Theoretical Overview

inferred← citeshttps://doi.org/10.4028/p-x28800openalex-snapshot

Effect of Ni Doping and Vacancy Defects on the Sensing Characteristics of Graphene for NO2 and CO Detection: A DFT Study

inferred← citeshttps://doi.org/10.53730/ijhs.v6ns7.13392openalex-snapshot

Adsorption of SO2 air pollutant gas molecule on the pure and Al-doped graphene nano sheet: A DFT study

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