VI-过渡金属硫族化物的金属相稳定性调控和电催化应用的计算研究

21903008
2019
B0302.化学模拟与应用
唐青
青年科学基金项目
研究员
重庆大学
25万元
相稳定性;理论模拟;电催化;过渡金属硫族化物金属相;低维材料
2020-01-01到2022-12-31
  • 中英文摘要
  • 结题摘要
  • 结题报告
  • 项目成果
  • 项目参与人
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序号 标题 类型 作者
1 Modulating the Electronic Structure and In-Plane Activity of Two-Dimensional Transition Metal Dichalcogenide (MoS2, TaS2, NbS2) Monolayers by Interfacial Engineering 期刊论文 Fuhua Li;Qing Tang
2 Theoretical investigation on the adsorption and interface bonding between N-heterocyclic carbenes and metal surfaces 期刊论文 Chaofang Deng;Jiu Chen;Qing Tang
3 The ligand effect on the interface structures and electrocatalytic applications of atomically precise metal nanoclusters 期刊论文 Fang Sun;Qing Tang
4 Body-Centered-Cubic-Kernelled Ag15Cu6 Nanocluster with Alkynyl Protection: Synthesis, Total Structure, and CO2 Electroreduction 期刊论文 Guocheng Deng;Jimin Kim;Megalamane S. Bootharaju;Fang Sun;Kangjae Lee;Qing Tang;Yun Jeong Hwang;Taeghwan Hyeon
5 Effect of Adatom Doping on the Electrochemical Performance of 1T′-MoS2 for Oxygen Reduction Reactions 期刊论文 Shufang Tian;Chaofang Deng;Yurong Tang;Qing Tang
6 Understanding activity origin for the oxygen reduction reaction on bi-atom catalysts by DFT studies and machine-learning 期刊论文 Chaofang Deng;Yang Su;Fuhua Li;Weifeng Shen;Zhongfang Chen;Qing Tang
7 The active structure of p-block SnNC single-atom electrocatalysts for the oxygen reduction reaction 期刊论文 Yuping Chen;Fang Sun;Qing Tang
8 Homoleptic alkynyl-protected Ag32 nanocluster with atomic precision: Probing the ligand effect toward CO2 electroreduction and 4-nitrophenol reduction 期刊论文 Leyi Chen;Fang Sun;Quanli Shen;Lubing Qin;Yonggang Liu;Liang Qiao;Qing Tang;Likai Wang;Zhenghua Tang
9 Theoretical Study of Transition‐Metal‐Modified Mo2CO2 MXene as a Catalyst for the Hydrogen Evolution Reaction 期刊论文 Jinyu Gan;Fuhua Li;Yurong Tang;Qing Tang
10 Axial coordination modification of M–N4 single- atom catalysts to regulate the electrocatalytic CO 2 reduction reaction 期刊论文 Mengbo Ma;Qing Tang
11 Coordination environment engineering on nickel single-atom catalysts for CO2 electroreduction 期刊论文 Mengbo Ma;Fuhua Li;Qing Tang
12 Homoleptic Alkynyl‐Protected Ag15 Nanocluster with Atomic Precision: Structural Analysis and Electrocatalytic Performance toward CO2 Reduction 期刊论文 Lubing Qin;Fang Sun;Xiaoshuang Ma;Guanyu Ma;Yun Tang;Likai Wang;Qing Tang;Rongchao Jin;Zhenghua Tang
13 Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction 期刊论文 Fang Sun;Qing Tang;De-en Jiang
14 Atomically Precise Metal Nanoclusters as Electrocatalysts From Experiment to Computational Insights 专著 Fang Sun;Qing Tang;De-en Jiang
15 Understanding the air stability of defective MoS2 and the oxidation effect on the surface HER activity 期刊论文 Wenyu Zhou;Lichun Dong;Luxi Tan;Qing Tang
16 Tuning the phase stability and surface HER activity of 1T′-MoS2 by covalent chemical functionalization 期刊论文 Jiu Chen;Fuhua Li;Yurong Tang;Qing Tang
17 The Versatile Electronic, Magnetic and Photo‐Electro Catalytic Activity of a New 2D MA2Z4 Family 期刊论文 Jiu Chen;Qing Tang
18 Enhancing the Surface Reactivity of Black Phosphorus on Hydrogen Evolution by Covalent Chemistry 期刊论文 Wenyu Zhou;Lichun Dong;Luxi Tan;Qing Tang
19 First-Principles Studies on Electrocatalytic Activity of Novel Two-Dimensional MA2Z4 Monolayers toward Oxygen Reduction Reaction 期刊论文 Yuping Chen;Shufang Tian;Qing Tang
20 First-principles study of sulfur vacancy concentration effect on the electronic structures and hydrogen evolution reaction of MoS2 期刊论文 Wenyu Zhou;Lichun Dong;Luxi Tan;Qing Tang
21 Understanding trends in the activity and selectivity of bi-atom catalysts for the electrochemical reduction of carbon dioxide 期刊论文 Fuhua Li;Qing Tang
22 Reaction mechanism and kinetics for carbon dioxide reduction on iron–nickel Bi-atom catalysts 期刊论文 Fuhua Li;Huaqiang Wen;Qing Tang
23 Vacancies-Engineered M2CO2 MXene as an Efficient Hydrogen Evolution Reaction Electrocatalyst 期刊论文 Jinyu Gan;Fuhua Li;Qing Tang
24 First-principles exploration of the versatile configurations at an alkynyl-protected coinage metal (111) interface 期刊论文 Fang Sun;Qing Tang
25 Spin State as a Participator for Demetalation Durability and Activity of Fe−N−C Electrocatalysts 期刊论文 Fang Sun;Fuhua Li;Qing Tang
26 Activating transition metal dichalcogenide monolayers as efficient electrocatalysts for the oxygen reduction reaction via single atom doping 期刊论文 Shufang Tian;Qing Tang
27 Axial Coordination Effect on the Oxygen Reduction Reaction of FeN4 Electrocatalysts Based on Grand Canonical Density Functional Theory 期刊论文 Zhou Huang;Qing Tang
28 Oxygen Electrocatalysis by [Au25(SR)18]: Charge, Doping, and Ligand Removal Effect 期刊论文 Fang Sun;Chaofang Deng;Shufang Tian;Qing Tang
29 The critical role of hydride (H−) ligands in electrocatalytic CO2 reduction to HCOOH by [Cu25H22 (PH3) 12] Cl nanocluster 期刊论文 Fuhua Li;Qing Tang
30 Electrochemical CO2 reduction catalyzed by atomically precise alkynyl-protected Au7Ag8 , Ag9Cu6 , and Au2Ag8Cu5 nanoclusters: probing the effect of multi-metal core on selectivity 期刊论文 Xiaoshuang Ma;Fang Sun;Lubing Qin;Yonggang Liu;Likai Wang;De-en Jiang;Qing Tang;Zhenghua Tang
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