Weijie Yang

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 .

Single-Atom Electrocatalysts from Multivariate MOFs for Highly Selective Reduction of CO2 at Low Pressures.

Hua Zhou, Shuhong Yu, Weijie Yang, 2020, Angewandte Chemie.

Single‐Atom Electrocatalysts from Multivariate Metal–Organic Frameworks for Highly Selective Reduction of CO 2 at Low Pressures

Hua Zhou, Shuhong Yu, Weijie Yang, 2020 .

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

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

Axial coordination regulation of MOF-based single-atom Ni catalysts by halogen atoms for enhanced CO2 electroreduction

Weijie Yang, Jiaqing Peng, Long Jiao, 2022, Nano Reseach.

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

Zhengyang Gao, Weijie Yang, Xunlei Ding, 2020 .

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.

Single-atom catalysts templated by metal–organic frameworks for electrochemical nitrogen reduction

Weijie Yang, Rui Zhang, Hai‐Long Jiang, 2019, Journal of Materials Chemistry A.

Modulating Coordination Environment of Single-Atom Catalysts and Their Proximity to Photosensitive Units for Boosting MOF Photocatalysis.

Weijie Yang, Lirong Zheng, Hai‐Long Jiang, 2021, Journal of the American Chemical Society.

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

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

Light-Assisted CO2 Hydrogenation over Pd3Cu@UiO-66 Promoted by Active Sites in Close Proximity.

Weijie Yang, Li‐Li Ling, Hai‐Long Jiang, 2021, Angewandte Chemie.

Non-Bonding Interaction of Neighboring Fe and Ni Single-Atom Pairs on MOF-Derived N-Doped Carbon for Enhanced CO2 Electroreduction.

Shuhong Yu, Weijie Yang, Hai‐Long Jiang, 2021, Journal of the American Chemical Society.

Integration of Pd nanoparticles with engineered pore walls in MOFs for enhanced catalysis

Yemin Dong, Shuhong Yu, Weijie Yang, 2021, Chem.

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

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

Rational Fabrication of Low-Coordinate Single-Atom Ni Electrocatalysts by MOFs for Highly Selective CO2 Reduction.

Weijie Yang, Hai‐Long Jiang, Long Jiao, 2021, Angewandte Chemie.

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.

Heterogeneous molecular Co–N–C catalysts for efficient electrochemical H2O2 synthesis

J. Cairney, Weijie Yang, Li Wei, 2023, Energy & Environmental Science.

Surface-Clean Au25 Nanoclusters in Modulated Microenvironment Enabled by Metal-Organic Frameworks for Enhanced Catalysis.

Zhikun Wu, Xiyuan Liu, Weijie Yang, 2022, Journal of the American Chemical Society.

Metal–Organic Frameworks: Boosting Catalysis of Pd Nanoparticles in MOFs by Pore Wall Engineering: The Roles of Electron Transfer and Adsorption Energy (Adv. Mater. 30/2020)

Shuhong Yu, Weijie Yang, Hai‐Long Jiang, 2020, Advanced Materials.

Axial coordination regulation of MOF-based single-atom Ni catalysts by halogen atoms for enhanced CO2 electroreduction

Weijie Yang, Jiaqing Peng, Long Jiao, 2022, Nano Research.

LiBH4 for hydrogen storage - New perspectives

Weijie Yang, L. Shaw, Wenhui Ma, 2020, Nano Materials Science.

Catalytic effect of NiO/C derived from Ni-UMOFNs on the hydrogen storage performance of magnesium hydride

Weijie Yang, Xinglin Yang, Jiaqi Zhang, 2021, Journal of Alloys and Compounds.

Nanocasting SiO2 into metal–organic frameworks imparts dual protection to high-loading Fe single-atom electrocatalysts

Hua Zhou, Shuhong Yu, Weijie Yang, 2020, Nature Communications.

Accelerating Chemo- and Regioselective Hydrogenation of Alkynes over Bimetallic Nanoparticles in a Metal–Organic Framework

Shuhong Yu, Weijie Yang, Junling Lu, 2020, ACS Catalysis.

Boosting Catalysis of Pd Nanoparticles in MOFs by Pore Wall Engineering: The Roles of Electron Transfer and Adsorption Energy

Shuhong Yu, Weijie Yang, Hai‐Long Jiang, 2020, Advanced materials.

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 .

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 .

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.

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 .

Axial coordination regulation of MOF-based single-atom Ni catalysts by halogen atoms for enhanced CO2 electroreduction

Weijie Yang, Jiaqing Peng, Long Jiao, 2022, Nano Research.

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

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

Origin of the hydrophobicity of sulfur-containing iron surfaces.

Hao Li, Weijie Yang, Hao Li, 2021, Physical chemistry chemical physics : PCCP.

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.

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.

Electronic State and Microenvironment Modulation of Metal Nanoparticles Stabilized by MOFs for Boosting Electrocatalytic Nitrogen Reduction

Xiaoshuo Liu, Weijie Yang, K. Sun, 2023, Advanced materials.

Simultaneous Nitrite Resourcing and Mercury Ion Removal Using MXene-Anchored Goethite Heterogeneous Fenton Composite.

Xi Chen, J. Crittenden, Weijie Yang, 2022, Environmental science & technology.

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 .

Thermodynamics and Kinetics Tuning of LiBH4 for Hydrogen Storage

Weijie Yang, K. Huo, Zhao Ding, 2020 .

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.

Insight into CeO2 decorated hierarchical tremella-like Ag/g-C3N4 boosting organic contaminants removal: Maximum redox capacity and local surface plasma resonance effects

Xiaoshuo Liu, Weijie Yang, Xiaohan Jiang, 2022, Applied Surface Science.

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.

Catalytic oxidation degradation of formaldehyde on FeN3-graphene surface: A DFT study

Zhijian Liu, Guangya Jin, Weijie Yang, 2020 .

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.

Potassium‐Assisted Fabrication of Intrinsic Defects in Porous Carbons for Electrocatalytic CO2 Reduction

Xiaoshuo Liu, Weijie Yang, B. Ye, 2022, Advanced materials.

Nanozyme with Robust Catalase Activity by Multiple Mechanisms and Its Application for Hypoxic Tumor Treatment

Weijie Yang, Lin Zhou, S. Wei, 2021, Advanced healthcare materials.

CO2 adsorption and dissociation on single and double iron atomic molybdenum disulfide catalysts: A DFT study

I. Gates, Weijie Yang, Jingyi Wang, 2021 .

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 .

Methane activation on dual-atom catalysts supported on graphene.

I. Gates, Weijie Yang, Jacky Wang, 2021, Chemical communications.

Direct in situ vertical growth of interlaced mesoporous NiO nanosheets on carbon felt for electrocatalytic ammonia synthesis.

Weijie Yang, Wei Xiong, Yaokang Lv, 2022, Chemistry.

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.

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.

First-Principles Study on the Stability and Electronic Properties of Dion–Jacobson Halide A′(MA)n−1BnX3n+1 Perovskites

Weijie Yang, Xunlei Ding, Jianxi Yao, 2021, The Journal of Physical Chemistry C.

Precise Regulation of the Coordination Environment of Single Co(II) Sites in a Metal–Organic Framework for Boosting CO2 Photoreduction

Weijie Yang, Jier Huang, Denan Wang, 2023, ACS Catalysis.

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.

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.

Machine learning predicts bioaerosol trajectories in enclosed environments: Introducing a novel method

Haochuan Li, Weijie Yang, Haiyang Liu, 2023, Aerosol Science and Technology.

Linker Engineering of Sandwich‐Structured Metal–Organic Framework Composites for Optimized Photocatalytic H2 Production

Weijie Yang, A. Waseem, X. Niu, 2023, Advanced 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.

Design strategy of polyamine for CO2 absorption guided by a novel descriptor of hydrogen bond strength

Weijie Yang, Wenfeng Fu, Kanghai Yu, 2024, Fuel.