Research graph
References from Al Decoration versus Al Substitution in MnO2 Monolayers: Strategy-Dependent Interfacial Mechanisms for NO2 Capture and Sensing. Local targets link to admitted publications; unresolved targets remain external evidence.
Aura OMI observations of regional SO2 and NO2 pollution changes from 2005 to 2015
10.5194/acp-16-4605-2016 · 2016 · External reference
Nitrogen dioxide, greenhouse gas emissions and transportation in urban areas: Lessons from the COVID-19 pandemic
10.3389/fenvs.2021.689985 · 2021 · External reference
Synergetic roadmap of carbon neutrality and clean air for China
10.1016/j.ese.2023.100280 · 2023 · External reference
Short-term exposure to nitrogen dioxide and mortality: A systematic review and meta-analysis
10.1016/j.envres.2021.111766 · 2021 · External reference
Outdoor air pollution and asthma
10.1016/s0140-6736(14)60617-6 · 2014 · External reference
Selectivity in chemiresistive gas sensors: Strategies and challenges
10.1021/acs.chemrev.4c00592 · 2025 · External reference
Molecular simulation of the adsorption and diffusion of CO2, CH4, and N2 in alkali metal-doped low/medium-rank coal
10.1016/j.fuel.2024.133900 · 2025 · External reference
A review on two-dimensional materials for chemiresistive- and FET-type gas sensors
10.1039/d1cp01890f · 2021 · External reference
Precisely defect-engineered WSe2 nanosheets enable enhanced surface reactivity and charge transfer for robust, humidity-tolerant, and fast room-temperature NO2 sensing
10.1016/j.apsusc.2026.166479 · 2026 · External reference
Elemental substitution of two-dimensional transition metal dichalcogenides (MoSe2 and MoTe2): Implications for enhanced gas sensing
10.1021/acssensors.9b01044 · 2019 · External reference
Tuning the selective sensing properties of transition metal dichalcogenides (MoX2: X = Se, Te) toward sulfur rich gases
10.1016/j.mtchem.2022.101069 · 2022 · External reference
Tuning gas sensing performance of PtS2 monolayer via Ag and Pd substitution: A DFT study on hazardous gas detection
10.1016/j.jece.2026.123791 · 2026 · External reference
Tuning selective detection of asthma biomarkers (H2S and NO) on MoSe2 monolayers via Pd decoration and vacancy substitution
10.1016/j.colsurfa.2026.140961 · 2026 · External reference
Trinuclear transition-metal clusters as multifunctional active sites on InSe monolayers for CO2, NO2, and SO2 sensing: A DFT study
10.1016/j.jece.2026.122563 · 2026 · External reference
Tuning the gas sensing properties of ZrS2 monolayers via Pt modification: Insights from DFT simulations
10.1021/acs.langmuir.4c05040 · 2025 · External reference
Enhanced gas-sensing properties of platinum-doped InSe monolayers for lithium-ion battery emission monitoring: A comprehensive DFT analysis
10.1021/acs.langmuir.5c00989 · 2025 · External reference
A boron-doped ZrS2 monolayer as a promising gas sensing material for the detection of volatile organic compounds: A DFT study
10.1039/d5cp03083h · 2025 · External reference
Recent advances in the fabrication of 2D metal oxides
10.1016/j.isci.2021.103598 · 2022 · External reference
Defect-induced photoconductivity in layered manganese oxides: A density functional theory study
10.1103/physrevlett.100.146601 · 2008 · External reference
Design and application of a high-surface-area mesoporous δ-MnO2 electrocatalyst for biomass oxidative valorization
10.1021/acs.chemmater.1c04223 · 2022 · External reference
Construction of cross-linked δ-MnO2 with ultrathin structure for the oxidation of H2S: Structure-activity relationship and kinetics study
10.1016/j.apcatb.2021.120402 · 2021 · External reference
Porous manganese oxide octahedral molecular sieves and octahedral layered materials
10.1021/ar7001667 · 2008 · External reference
Effect of manganese dioxide crystal structure on adsorption of SO2 by DFT and experimental study
10.1016/j.apsusc.2020.146477 · 2020 · External reference
Transition metal ions-modified birnessite toward highly efficiency photocatalytic formaldehyde oxidation under visible light irradiation
10.1007/s11356-022-19425-2 · 2022 · External reference
An ab initio investigation on the mechanism of formaldehyde oxidation: A case of heterogeneous catalytic reaction over graphene-like MnO2 monolayer anchored different single atoms (Fe, Co, and Ni)
10.1016/j.apsusc.2022.154964 · 2023 · External reference
First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations
10.1016/j.apsusc.2015.09.168 · 2015 · External reference
First principles methods using CASTEP
10.1524/zkri.220.5.567.65075 · 2005 · External reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
10.1103/physrevlett.102.073005 · 2009 · External reference
Special points for Brillouin-zone integrations
10.1103/physrevb.13.5188 · 1976 · External reference
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
10.1103/physrevb.57.1505 · 1998 · External reference
Oxidation energies of transition metal oxides within the GGA+U framework
10.1103/physrevb.73.195107 · 2006 · External reference
The intrinsic ferromagnetism in a MnO2 monolayer
10.1021/jz4017848 · 2013 · External reference
Mechanistic evaluation of LixOγ formation on δ-MnO2 in nonaqueous Li–air batteries
10.1021/acsami.6b05988 · 2016 · External reference
Multi-electron reaction and fast Al ion diffusion of δ-MnO2 cathode materials in rechargeable aluminum batteries via first-principle calculations
10.1016/j.cclet.2023.108589 · 2024 · External reference
First-principles evaluation of MnO2 polymorphs as cathode material in lithium-ion batteries
10.1039/d4se00279b · 2024 · External reference
Electronic population analysis on LCAO–MO molecular wave functions. I
10.1063/1.1740588 · 1955 · External reference
Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study
10.1016/j.surfin.2022.102317 · 2022 · External reference
A DFT study of In-doped Tl2O: A superior NO2 gas sensor with selective adsorption and distinct optical response
10.1016/j.apsusc.2019.07.067 · 2019 · External reference
A simple measure of electron localization in atomic and molecular systems
10.1063/1.458517 · 1990 · External reference
NCIPLOT: A program for plotting noncovalent interaction regions
10.1021/ct100641a · 2011 · External reference
The independent gradient model: A new approach for probing strong and weak interactions in molecules from wave function calculations
10.1002/cphc.201701325 · 2018 · External reference
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
10.1002/jcc.26812 · 2022 · External reference
Multiwfn: A multifunctional wavefunction analyzer
10.1002/jcc.22885 · 2012 · External reference
Visual molecular dynamics
10.1016/0263-7855(96)00018-5 · 1996 · External reference
Photocurrent generation from semiconducting manganese oxide nanosheets in response to visible light
10.1021/jp0500485 · 2005 · External reference
Photoelectrocatalytic properties of defects (beryllium/magnesium/calcium doping, Zn vacancies, hydrogen interstitial) in ZnO monolayers determined via first-principles calculations
10.1016/j.ijhydene.2024.02.206 · 2024 · External reference
DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S
10.1016/j.apsusc.2022.152522 · 2022 · External reference
Metal-modified C3N1 monolayer sensors for battery instability monitoring
10.1039/d4ta00645c · 2024 · External reference
Density functional theory study of transition-metal-doped CdS monolayers for hazardous gas sensing
10.1021/acs.langmuir.6c00989 · 2026 · External reference
Modulating WS2 surface reactivity via Nb decoration: A DFT study of gas interaction, sensing, and storage potential
10.1016/j.apsusc.2025.164507 · 2026 · External reference
The facile synthesis of zoledronate functionalized hydroxyapatite amorphous hybrid nanobiomaterial and its excellent removal performance on Pb2+ and Cu2+
10.1016/j.jhazmat.2020.122291 · 2020 · External reference
C6N7 monolayer as an innovative sensor and scavenger for NO, H2S and SO2: A first-principles study
10.1016/j.surfin.2023.102971 · 2023 · External reference
Tailoring the gas sensing properties of ZrS2 monolayers through Ni and Pd modifications: A DFT study
10.1039/d5ta07492d · 2026 · External reference
First principle analysis of toxic gas adsorption on pristine WS2 and Fe-doped WS2: Implications for gas sensing
10.1016/j.surfin.2023.103518 · 2023 · External reference
Theoretical investigation of TiSiO4 monolayer membranes for highly selective H2S detection from hazardous gas mixtures
10.1021/acsanm.3c04813 · 2024 · External reference
Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene
10.1016/j.mtchem.2024.102172 · 2024 · External reference
Hazardous gas adsorption and sensing by pristine and Pd/Mo-decorated TiS2: A first-principles study
10.1039/d5ra06850a · 2025 · External reference
Theoretical study of NO2, H2O, and CO2 gases adsorbed on SnO2-GeSe monolayer
10.1016/j.surfin.2022.102194 · 2022 · External reference
A DFT study of NO2 and SO2 gas-sensing properties of InX (X = Cl, Br and I) monolayers
10.1007/s10853-021-06047-1 · 2021 · External reference
CuO-modified PtSe2 monolayer as a promising sensing candidate toward C2H2 and C2H4 in oil-immersed transformers: A density functional theory study
10.1021/acsomega.2c06332 · 2022 · External reference
Computational investigation of hafnium carbide MXenes (Hf3C2Tx) for ultra-sensitive detection of targeted volatile organic compounds
10.1021/acs.langmuir.5c03298 · 2025 · External reference
Unresolved reference
1998 · External reference
Equation of state calculations by fast computing machines
10.1063/1.1699114 · 1953 · External reference
Derivation of isosteric heat of adsorption for non-ideal gases
10.1016/j.ijheatmasstransfer.2015.05.018 · 2015 · External reference
DFT insight to Ag2O modified InN as SF6–N2 mixture decomposition components detector
10.3390/app12157873 · 2022 · External reference
Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases
10.1016/j.apsusc.2024.160725 · 2024 · External reference
Adsorption and sensing properties of Ni-modified InSe monolayer towards toxic gases: A DFT study
10.3390/chemosensors12100219 · 2024 · External reference
NO2 and SO2 adsorption and sensing on Janus B2SeTe: Unveiling its electronic, optical, and magnetic properties through DFT and COMSOL
10.1039/d5ra04190b · 2025 · External reference
Assessing the sensing performance of Janus transition metal dichalcogenides (ScSSe, TiSSe and ZrSSe) for oxygen-containing toxic gas molecules such as CO, NO, NO2 and SO2
10.1016/j.apsusc.2024.161301 · 2025 · External reference
The independent gradient model: A new approach for probing strong and weak interactions in molecules from wave function calculations
10.1002/cphc.201701325 · ExternalCitation · doi-reference
Multiwfn: A multifunctional wavefunction analyzer
10.1002/jcc.22885 · ExternalCitation · doi-reference
Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems
10.1002/jcc.26812 · ExternalCitation · doi-reference
A DFT study of NO2 and SO2 gas-sensing properties of InX (X = Cl, Br and I) monolayers
10.1007/s10853-021-06047-1 · ExternalCitation · doi-reference
Transition metal ions-modified birnessite toward highly efficiency photocatalytic formaldehyde oxidation under visible light irradiation
10.1007/s11356-022-19425-2 · ExternalCitation · doi-reference
Visual molecular dynamics
10.1016/0263-7855(96)00018-5 · ExternalCitation · doi-reference
Construction of cross-linked δ-MnO2 with ultrathin structure for the oxidation of H2S: Structure-activity relationship and kinetics study
10.1016/j.apcatb.2021.120402 · ExternalCitation · doi-reference
First principles study of Al-doped graphene as nanostructure adsorbent for NO2 and N2O: DFT calculations
10.1016/j.apsusc.2015.09.168 · ExternalCitation · doi-reference
A DFT study of In-doped Tl2O: A superior NO2 gas sensor with selective adsorption and distinct optical response
10.1016/j.apsusc.2019.07.067 · ExternalCitation · doi-reference
Effect of manganese dioxide crystal structure on adsorption of SO2 by DFT and experimental study
10.1016/j.apsusc.2020.146477 · ExternalCitation · doi-reference
DFT study of Cu-modified and Cu-embedded WSe2 monolayers for cohesive adsorption of NO2, SO2, CO2, and H2S
10.1016/j.apsusc.2022.152522 · ExternalCitation · doi-reference
An ab initio investigation on the mechanism of formaldehyde oxidation: A case of heterogeneous catalytic reaction over graphene-like MnO2 monolayer anchored different single atoms (Fe, Co, and Ni)
10.1016/j.apsusc.2022.154964 · ExternalCitation · doi-reference
Theoretical insights into gas-sensitive properties of B, Ga and In doped WS2 monolayer towards oxygen-containing toxic gases
10.1016/j.apsusc.2024.160725 · ExternalCitation · doi-reference
Assessing the sensing performance of Janus transition metal dichalcogenides (ScSSe, TiSSe and ZrSSe) for oxygen-containing toxic gas molecules such as CO, NO, NO2 and SO2
10.1016/j.apsusc.2024.161301 · ExternalCitation · doi-reference
Modulating WS2 surface reactivity via Nb decoration: A DFT study of gas interaction, sensing, and storage potential
10.1016/j.apsusc.2025.164507 · ExternalCitation · doi-reference
Precisely defect-engineered WSe2 nanosheets enable enhanced surface reactivity and charge transfer for robust, humidity-tolerant, and fast room-temperature NO2 sensing
10.1016/j.apsusc.2026.166479 · ExternalCitation · doi-reference
Multi-electron reaction and fast Al ion diffusion of δ-MnO2 cathode materials in rechargeable aluminum batteries via first-principle calculations
10.1016/j.cclet.2023.108589 · ExternalCitation · doi-reference
Tuning selective detection of asthma biomarkers (H2S and NO) on MoSe2 monolayers via Pd decoration and vacancy substitution
10.1016/j.colsurfa.2026.140961 · ExternalCitation · doi-reference
Short-term exposure to nitrogen dioxide and mortality: A systematic review and meta-analysis
10.1016/j.envres.2021.111766 · ExternalCitation · doi-reference
Synergetic roadmap of carbon neutrality and clean air for China
10.1016/j.ese.2023.100280 · ExternalCitation · doi-reference
Molecular simulation of the adsorption and diffusion of CO2, CH4, and N2 in alkali metal-doped low/medium-rank coal
10.1016/j.fuel.2024.133900 · ExternalCitation · doi-reference
Derivation of isosteric heat of adsorption for non-ideal gases
10.1016/j.ijheatmasstransfer.2015.05.018 · ExternalCitation · doi-reference
Photoelectrocatalytic properties of defects (beryllium/magnesium/calcium doping, Zn vacancies, hydrogen interstitial) in ZnO monolayers determined via first-principles calculations
10.1016/j.ijhydene.2024.02.206 · ExternalCitation · doi-reference
Recent advances in the fabrication of 2D metal oxides
10.1016/j.isci.2021.103598 · ExternalCitation · doi-reference
Trinuclear transition-metal clusters as multifunctional active sites on InSe monolayers for CO2, NO2, and SO2 sensing: A DFT study
10.1016/j.jece.2026.122563 · ExternalCitation · doi-reference
Tuning gas sensing performance of PtS2 monolayer via Ag and Pd substitution: A DFT study on hazardous gas detection
10.1016/j.jece.2026.123791 · ExternalCitation · doi-reference
The facile synthesis of zoledronate functionalized hydroxyapatite amorphous hybrid nanobiomaterial and its excellent removal performance on Pb2+ and Cu2+
10.1016/j.jhazmat.2020.122291 · ExternalCitation · doi-reference
Tuning the selective sensing properties of transition metal dichalcogenides (MoX2: X = Se, Te) toward sulfur rich gases
10.1016/j.mtchem.2022.101069 · ExternalCitation · doi-reference
Theoretical study on noninvasive detection of COPD disease exhaled gas molecules using N doped tellurene
10.1016/j.mtchem.2024.102172 · ExternalCitation · doi-reference
Theoretical study of NO2, H2O, and CO2 gases adsorbed on SnO2-GeSe monolayer
10.1016/j.surfin.2022.102194 · ExternalCitation · doi-reference
Strain-engineered S-HfSe2 monolayer as a promising gas sensor for detecting NH3: A first-principles study
10.1016/j.surfin.2022.102317 · ExternalCitation · doi-reference
C6N7 monolayer as an innovative sensor and scavenger for NO, H2S and SO2: A first-principles study
10.1016/j.surfin.2023.102971 · ExternalCitation · doi-reference
First principle analysis of toxic gas adsorption on pristine WS2 and Fe-doped WS2: Implications for gas sensing
10.1016/j.surfin.2023.103518 · ExternalCitation · doi-reference
Outdoor air pollution and asthma
10.1016/s0140-6736(14)60617-6 · ExternalCitation · doi-reference
Design and application of a high-surface-area mesoporous δ-MnO2 electrocatalyst for biomass oxidative valorization
10.1021/acs.chemmater.1c04223 · ExternalCitation · doi-reference
Selectivity in chemiresistive gas sensors: Strategies and challenges
10.1021/acs.chemrev.4c00592 · ExternalCitation · doi-reference
Tuning the gas sensing properties of ZrS2 monolayers via Pt modification: Insights from DFT simulations
10.1021/acs.langmuir.4c05040 · ExternalCitation · doi-reference
Enhanced gas-sensing properties of platinum-doped InSe monolayers for lithium-ion battery emission monitoring: A comprehensive DFT analysis
10.1021/acs.langmuir.5c00989 · ExternalCitation · doi-reference
Computational investigation of hafnium carbide MXenes (Hf3C2Tx) for ultra-sensitive detection of targeted volatile organic compounds
10.1021/acs.langmuir.5c03298 · ExternalCitation · doi-reference
Density functional theory study of transition-metal-doped CdS monolayers for hazardous gas sensing
10.1021/acs.langmuir.6c00989 · ExternalCitation · doi-reference
Mechanistic evaluation of LixOγ formation on δ-MnO2 in nonaqueous Li–air batteries
10.1021/acsami.6b05988 · ExternalCitation · doi-reference
Theoretical investigation of TiSiO4 monolayer membranes for highly selective H2S detection from hazardous gas mixtures
10.1021/acsanm.3c04813 · ExternalCitation · doi-reference
CuO-modified PtSe2 monolayer as a promising sensing candidate toward C2H2 and C2H4 in oil-immersed transformers: A density functional theory study
10.1021/acsomega.2c06332 · ExternalCitation · doi-reference
Elemental substitution of two-dimensional transition metal dichalcogenides (MoSe2 and MoTe2): Implications for enhanced gas sensing
10.1021/acssensors.9b01044 · ExternalCitation · doi-reference
Porous manganese oxide octahedral molecular sieves and octahedral layered materials
10.1021/ar7001667 · ExternalCitation · doi-reference
NCIPLOT: A program for plotting noncovalent interaction regions
10.1021/ct100641a · ExternalCitation · doi-reference
Photocurrent generation from semiconducting manganese oxide nanosheets in response to visible light
10.1021/jp0500485 · ExternalCitation · doi-reference
The intrinsic ferromagnetism in a MnO2 monolayer
10.1021/jz4017848 · ExternalCitation · doi-reference
A review on two-dimensional materials for chemiresistive- and FET-type gas sensors
10.1039/d1cp01890f · ExternalCitation · doi-reference
First-principles evaluation of MnO2 polymorphs as cathode material in lithium-ion batteries
10.1039/d4se00279b · ExternalCitation · doi-reference
Metal-modified C3N1 monolayer sensors for battery instability monitoring
10.1039/d4ta00645c · ExternalCitation · doi-reference
A boron-doped ZrS2 monolayer as a promising gas sensing material for the detection of volatile organic compounds: A DFT study
10.1039/d5cp03083h · ExternalCitation · doi-reference
NO2 and SO2 adsorption and sensing on Janus B2SeTe: Unveiling its electronic, optical, and magnetic properties through DFT and COMSOL
10.1039/d5ra04190b · ExternalCitation · doi-reference
Hazardous gas adsorption and sensing by pristine and Pd/Mo-decorated TiS2: A first-principles study
10.1039/d5ra06850a · ExternalCitation · doi-reference
Tailoring the gas sensing properties of ZrS2 monolayers through Ni and Pd modifications: A DFT study
10.1039/d5ta07492d · ExternalCitation · doi-reference
Equation of state calculations by fast computing machines
10.1063/1.1699114 · ExternalCitation · doi-reference
Electronic population analysis on LCAO–MO molecular wave functions. I
10.1063/1.1740588 · ExternalCitation · doi-reference
A simple measure of electron localization in atomic and molecular systems
10.1063/1.458517 · ExternalCitation · doi-reference
Special points for Brillouin-zone integrations
10.1103/physrevb.13.5188 · ExternalCitation · doi-reference
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
10.1103/physrevb.57.1505 · ExternalCitation · doi-reference
Oxidation energies of transition metal oxides within the GGA+U framework
10.1103/physrevb.73.195107 · ExternalCitation · doi-reference
Defect-induced photoconductivity in layered manganese oxides: A density functional theory study
10.1103/physrevlett.100.146601 · ExternalCitation · doi-reference
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
10.1103/physrevlett.102.073005 · ExternalCitation · doi-reference
Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · ExternalCitation · doi-reference
First principles methods using CASTEP
10.1524/zkri.220.5.567.65075 · ExternalCitation · doi-reference
Nitrogen dioxide, greenhouse gas emissions and transportation in urban areas: Lessons from the COVID-19 pandemic
10.3389/fenvs.2021.689985 · ExternalCitation · doi-reference
DFT insight to Ag2O modified InN as SF6–N2 mixture decomposition components detector
10.3390/app12157873 · ExternalCitation · doi-reference
Adsorption and sensing properties of Ni-modified InSe monolayer towards toxic gases: A DFT study
10.3390/chemosensors12100219 · ExternalCitation · doi-reference
Aura OMI observations of regional SO2 and NO2 pollution changes from 2005 to 2015
10.5194/acp-16-4605-2016 · ExternalCitation · doi-reference
