Zhengyang Gao

发表

Car-Parrinello molecular dynamics study on the interaction between lignite and water molecules

Zhengyang Gao, Chuanzhi Ma, G. Lv, 2019 .

Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation

Zhengyang Gao, Chuanzhi Ma, Ang Li, 2019, Journal of Molecular Modeling.

Adsorption sensitivity of Fe decorated different graphene supports toward toxic gas molecules (CO and NO)

Zhengyang Gao, Weijie Yang, Xunlei Ding, 2018, Applied Surface Science.

Theoretical research on heterogeneous reduction of N2O by char

W. Yan, Zhengyang Gao, Weijie Yang, 2017 .

Study on the Removal of Gaseous Mercury from Coal-Fired Flue Gas by Calcium Salts

Zhengyang Gao, L. Yin, Bowen Zhang, 2012, 2012 Asia-Pacific Power and Energy Engineering Conference.

DFT study of CO2 and H2O co-adsorption on carbon models of coal surface

Zhengyang Gao, Yihong Ding, 2017, Journal of Molecular Modeling.

Reaction Behavior and Cost-Effectiveness of Halogen Radicals in Hg0 Removal: Performance, Kinetics, and Mechanism

Z. Wang, Zhengyang Gao, Weijie Yang, 2020 .

A comprehensive exploration of mercury adsorption sites on the carbonaceous surface: A DFT study

Zhengyang Gao, Weijie Yang, Xunlei Ding, 2020 .

Research on the effect of additives on mercury speciation in coal‐fired derived flue gas

Pengfei Yang, Liwei Sun, Zhengyang Gao, 2016 .

Computational design of (100) alloy surfaces for the hydrogen evolution reaction

Zhengyang Gao, Weijie Yang, Kewei Cheng, 2020 .

A Novel Prediction Model of Bandgap in Organic-Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2022, SSRN Electronic Journal.

Rapid Hierarchical Screening for Promising Ternary and Quaternary Inorganic Solid-State Electrolytes

I. Gates, Zhengyang Gao, Weijie Yang, 2022, The Journal of Physical Chemistry C.

Understanding Trends in the Mercury Oxidation Activity of Single-Atom Catalysts

Zhengyang Gao, Weijie Yang, Yanfeng Liu, 2022, Environmental Science: Nano.

Simultaneous catalytic oxidation mechanism of NO and Hg0 over single-atom iron catalyst

C. Li, Hao Liu, Zhengyang Gao, 2023, Applied Surface Science.

Analysis of the adsorption characteristics of gasification pollutants (HCl, COS, H2S, NH3 and HCN) on Ti-anchored graphene substrates

Zhengyang Gao, Weijing Yang, Shengxuan Luo, 2022, Surface Science.

Understanding Trends in the NO Oxidation Activity of Single‐Atom Catalysts

Zhengyang Gao, Weijie Yang, Yanfeng Liu, 2022, Journal of Environmental Chemical Engineering.

Understanding adsorption mechanisms of mercury over unburned carbon

I. Gates, Shaohui Jiao, Zhengyang Gao, 2023, Fuel.

Coordination Engineering of Single‐Atom Iron Catalysts for Oxygen Evolution Reaction

Zhengyang Gao, Weijie Yang, Chongchong Wu, 2022, ChemCatChem.

Synergistic Effect of Single-atom Ag and Hierarchical Tremella-like g-C3N4: Electronic Structure Regulation and Multi-channel Carriers Transport for Boosting Photocatalytic Performance

Zhengyang Gao, Xiaoshuo Liu, Xiaohan Jiang, 2022, Applied Catalysis B: Environmental.

Density functional theory investigation of As4, As2 and AsH3 adsorption on Ti-doped graphene

Zhengyang Gao, Yanchao Zhang, Weijing Yang, 2021 .

DFT study of water adsorption on lignite molecule surface

Zhengyang Gao, Weijie Yang, Yihong Ding, 2017, Journal of Molecular Modeling.

Adsorption behavior of Pt embedded on N‐doped graphene sheets toward NO and NH 3 molecules

Zhengyang Gao, Chuanzhi Ma, Ang Li, 2019, Applied Organometallic Chemistry.

Theoretical prediction of graphene-based single-atom iron as a novel catalyst for catalytic oxidation of Hg0 by O2

I. Gates, Zhengyang Gao, Weijie Yang, 2020 .

Species and thermal stability of mercury captured by fly ashes

Zhengyang Gao, Shaokun Lv, Wentao Han, 2017 .

Mechanism study on CO2 reforming of methane over platinum cluster doped graphene: A DFT calculation

Zhengyang Gao, Weijie Yang, Zhao Ding, 2020 .

Single-atom iron as a promising low-temperature catalyst for selective catalytic reduction of NOx with NH3: A theoretical prediction

I. Gates, Zhengyang Gao, Weijie Yang, 2021 .

Dielectric barrier discharge coupling catalytic oxidation for efficient conversion of Hg0 from flue gas

Zhengyang Gao, D. Fu, Yujie Liao, 2020 .

Hg0 oxidation and SO3, Pb0, PbO, PbCl2 and As2O3 adsorption by graphene-based bimetallic catalyst ((Fe,Co)@N-GN): A DFT study

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2019 .

Effects of oxygen functional complexes on arsenic adsorption over carbonaceous surface.

Zhengyang Gao, Weijie Yang, Yao Sun, 2018, Journal of hazardous materials.

Simultaneous catalytic oxidation of nitric oxide and elemental mercury by single-atom Pd/g-C3N4 catalyst: A DFT study

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2020 .

A Sulfur‐Tolerant MOF‐Based Single‐Atom Fe Catalyst for Efficient Oxidation of NO and Hg0

I. Gates, Chuanmin Chen, Zhengyang Gao, 2022, Advanced materials.

On the adsorption of elemental mercury on single-atom TM (TM = V, Cr, Mn, Co) decorated graphene substrates

I. Gates, Zhengyang Gao, Weijie Yang, 2020, Applied Surface Science.

Geometric structures, electronic characteristics, stabilities, catalytic activities, and descriptors of graphene-based single-atom catalysts

I. Gates, Zhengyang Gao, Weijie Yang, 2020, Nano Materials Science.

The adsorption characteristics of mercury species on single atom iron catalysts with different graphene-based substrates

W. Yan, Zhengyang Gao, G. Lv, 2018, Applied Surface Science.

Design of Single-Atom Catalysts for Hg0 Oxidation Using H2o2

Zhengyang Gao, Weijie Yang, Yanfeng Liu, 2022, SSRN Electronic Journal.

The adsorption characteristics of As2O3, Pb0, PbO and PbCl2 on single atom iron adsorbent with graphene-based substrates

W. Yan, Zhengyang Gao, Xiaoshuo Liu, 2019, Chemical Engineering Journal.

Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces

Zhengyang Gao, Weijie Yang, 2016, Journal of Molecular Modeling.

A Sulfur‐Tolerant MOF‐Based Single‐Atom Fe Catalyst for Efficient Oxidation of NO and Hg 0 (Adv. Mater. 20/2022)

I. Gates, Chuanmin Chen, Zhengyang Gao, 2022, Advanced Materials.

Adsorption characteristics of acid gases (NO, NO2, SO2 and SO3) on different single-atom nickel adsorbent: A first-principles study

Zhengyang Gao, Zhao Ding, Mingliang Zhao, 2020, Applied Surface Science.

Screening MXenes for novel anode material of lithium-ion batteries with high capacity and stability: A DFT calculation

I. Gates, Zhengyang Gao, Weijie Yang, 2021 .

Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity

Zhengyang Gao, Weijie Yang, Zhenhe Jia, 2023, Communications Chemistry.

The effect of coordination environment on the kinetic and thermodynamic stability of single-atom iron catalysts.

I. Gates, Zhengyang Gao, Weijie Yang, 2020, Physical chemistry chemical physics : PCCP.

Adsorption characteristics of Co-anchored different graphene substrates toward O2 and NO molecules

Zhengyang Gao, Ang Li, Weijie Yang, 2019, Applied Surface Science.

Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system

Pengfei Yang, Zhengyang Gao, Weijie Yang, 2015, Journal of Molecular Modeling.

Investigation on Impacts of Biomass Addition upon Particulate-Bound Mercury Formation in Flue Gas

Zhengyang Gao, L. Yin, Bowen Zhang, 2012, 2012 Asia-Pacific Power and Energy Engineering Conference.

A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage

Zhengyang Gao, Weijie Yang, Yu Zhou, 2021, Energies.

Support effects on adsorption and catalytic activation of O2 in single atom iron catalysts with graphene-based substrates.

W. Yan, Zhengyang Gao, G. Lv, 2018, Physical chemistry chemical physics : PCCP.

Boron nitride supported NiCoP nanoparticles as noble metal-free catalyst for highly efficient hydrogen generation from ammonia borane

Zhengyang Gao, Xunlei Ding, Chun Wang, 2019, International Journal of Hydrogen Energy.

Support effects in single atom iron catalysts on adsorption characteristics of toxic gases (NO 2 , NH 3 , SO 3 and H 2 S)

W. Yan, Zhengyang Gao, G. Lv, 2018 .

Theoretical study on double-atom catalysts supported with graphene for electroreduction of nitrogen into ammonia

I. Gates, Zhengyang Gao, Weijie Yang, 2020 .

Bimetallic sites supported on N-doped graphene ((Fe,Co)/N-GN) as a new catalyst for NO oxidation: A theoretical investigation

Zhengyang Gao, Ang Li, Xiang Li, 2019, Molecular Catalysis.

Identifying the active sites of carbonaceous surface for the adsorption of gaseous arsenic trioxide: A theoretical study

Zhengyang Gao, Weijie Yang, Xunlei Ding, 2020 .

CO2 hydrogenation to formic acid over platinum cluster doped defective graphene: A DFT study

Zhengyang Gao, Weijie Yang, Xunlei Ding, 2020 .

The adsorption and activation of oxygen molecule on nickel clusters doped graphene-based support by DFT

Zhengyang Gao, Chuanzhi Ma, Ang Li, 2019, Molecular Catalysis.

Mechanism of hydrogen storage on Fe3B.

Zhengyang Gao, Weijie Yang, L. Shaw, 2020, Chemical communications.

A new perspective for evaluating the photoelectric performance of organic-inorganic hybrid perovskites based on the DFT calculations of excited states.

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2021, Physical chemistry chemical physics : PCCP.

Directly catalytic reduction of NO without NH3 by single atom iron catalyst: A DFT calculation

W. Yan, Zhengyang Gao, Chuanzhi Ma, 2019, Fuel.

Screening for lead-free inorganic double perovskites with suitable band gaps and high stability using combined machine learning and DFT calculation

I. Gates, Zhengyang Gao, Weijie Yang, 2021 .

Modular Design and Fully Packed Triboelectric Nanogenerator Based on Escapement Mechanism for Harvesting High Entropy Energy in Harsh Environments

Zhengyang Gao, Haiwu Zheng, Hui Li, 2023, Nano Energy.

High throughput screening of promising lead-free inorganic halide double perovskites via first-principles calculations.

I. Gates, Zhengyang Gao, Weijie Yang, 2022, Physical chemistry chemical physics : PCCP.

Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons (C2H2, C2H4, C3H6, C4H8) precursors

Zhengyang Gao, Yao Sun, Minghui Li, 2018, Journal of Molecular Modeling.

Screening the activity of single-atom catalysts for the catalytic oxidation of sulfur dioxide with a kinetic activity model.

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2020, Chemical communications.

Exploring the Effects of Ionic Defects on the Stability of CsPbI3 with a Deep Learning Potential.

I. Gates, Zhengyang Gao, Weijie Yang, 2022, Chemphyschem : a European journal of chemical physics and physical chemistry.

Theoretical insights into the stability of perovskite clusters by studying water adsorption on (CH3NH3)4SnI6

Zhengyang Gao, Weijie Yang, Xunlei Ding, 2019, Solar Energy Materials and Solar Cells.

A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure

I. Gates, Zhengyang Gao, Xiaoshuo Liu, 2022, Journal of Molecular Modeling.

Design of (C3N2H5)(1-)Cs PbI3 as a novel hybrid perovskite with strong stability and excellent photoelectric performance: A theoretical prediction

I. Gates, Zhengyang Gao, Weijie Yang, 2021, Solar Energy Materials and Solar Cells.

Construction of transition metal-decorated boron doped twin-graphene for hydrogen storage: A theoretical prediction

C. Li, I. Gates, Zhengyang Gao, 2021 .

Single-atom iron catalyst with single-vacancy graphene-based substrate as a novel catalyst for NO oxidation: a theoretical study

W. Yan, Zhengyang Gao, Xiang Li, 2018 .

Density functional theory investigation of As4 adsorption on Ti, V, Cr, Mn-doped graphene

Zhengyang Gao, Weijie Yang, Shengxuan Luo, 2022, Surface Science.

Why Is C–C Coupling in CO2 Reduction Still Difficult on Dual-Atom Electrocatalysts?

Zhengyang Gao, Weijie Yang, Long Jiao, 2023, ACS Catalysis.

Regulating the coordination environment through doping N atoms for single-atom Mn electrocatalyst of N2 reduction with high catalytic activity and selectivity: A theoretical study

Zhengyang Gao, Weijie Yang, Xiaojun Zhao, 2020, Molecular Catalysis.

A computational study on the adsorption of arsenic pollutants on graphene-based single-atom iron adsorbents.

Xiaojun Zhao, Zhengyang Gao, Weijie Yang, 2022, Physical chemistry chemical physics : PCCP.

Notice of Retraction The Effect Of Straw And Coal Combustion On Boiler's Radiative Heat Transfer

Zhengyang Gao, Wenyao Du, D. Chen, 2010 .

Notice of RetractionThe Effect Of Straw And Coal Combustion On Boiler's Radiative Heat Transfer

Zhengyang Gao, Wenyao Du, D. Chen, 2010, 2010 Asia-Pacific Power and Energy Engineering Conference.

MgH2/Single-Atom Heterojunctions: Effective Hydrogen Storage Materials with Facile Dehydrogenation

Hao Liu, Zhengyang Gao, Weijie Yang, 2022, Journal of Materials Chemistry A.

Density functional study of the adsorption of NO on Ni (n = 1, 2, 3 and 4) clusters doped functionalized graphene support

Zhengyang Gao, Chuanzhi Ma, Ang Li, 2019, Applied Surface Science.

The “Burst Effect” of Hydrogen Desorption in MgH2 Dehydrogenation

Hao Liu, Chao-Kai Li, Zhengyang Gao, 2022, Journal of Materials Chemistry A.

A novel Fe-Co double-atom catalyst with high low-temperature activity and strong water-resistant for O3 decomposition: A theoretical exploration.

I. Gates, Zhengyang Gao, Weijie Yang, 2021, Journal of Hazardous Materials.

Effects of intermetal distance on the electrochemistry-induced surface coverage of M-N-C dual-atom catalysts.

Zhengyang Gao, Weijie Yang, Liugang Chen, 2023, Chemical Communications.

Coordination engineering for single-atom catalysts in bifunctional oxidation NO and mercury

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2023, Fuel.

NO Oxidation Using H2O2 at a Single-Atom Iron Catalyst

Zhengyang Gao, Xiaoshuo Liu, Weijie Yang, 2023, The Journal of Physical Chemistry C.