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Effects of oxygen vacancy formation energy and Pt doping on the CO2 hydrogenation activity of In2O3 catalysts
期刊论文
CATALYSIS SCIENCE AND TECHNOLOGY, 2025, 卷号: 15, 期号: 5, 页码: 1538-1546
作者:
Wei, Zhangqian
;
Bao, Yuanjie
;
Wang, Yuchen
;
Li, Shenggang
Adobe PDF(1712Kb)
|
收藏
|
浏览/下载：68/3
|
提交时间：2025/02/12
Bioremediation
Catalysts
Doping (additives)
Photoionization
Reaction rates
Effect of oxygen
Hydrogenation activity
Hydrogenation of CO
Hydrogenation reactions
Methanol selectivity
Microkinetics
Oxygen vacancy formation energies
Pt doping
Vacancy sites
]+ catalyst
Reactivity of surface oxygen vacancy sites and frustrated Lewis acid-base pairs of In
2
O
3
catalysts in CO
2
hydrogenation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2024, 卷号: 26, 期号: 23, 页码: 16449-16453
作者:
Wei, Zhangqian
;
Li, Shenggang
;
Gao, Peng
Adobe PDF(1368Kb)
|
收藏
|
浏览/下载：258/0
|
提交时间：2024/06/11
Carbon dioxide
Catalyst activity
Density functional theory
Hydrogenation
Oxygen
Oxygen vacancies
Base pairs
CO formation
Density-functional theory calculations
Effect of oxygen
Formation energies
Hydrogenation activity
Lewis acid-base
Surface oxygen vacancies
Vacancy sites
]+ catalyst
Computational Screening of Single-Atom Doped In2O3 Catalysts for the Reverse Water Gas Shift Reaction
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 26, 期号: 1, 页码: 381-389
作者:
Yuchen Wang
;
Shenggang Li
Adobe PDF(2176Kb)
|
收藏
|
浏览/下载：324/1
|
提交时间：2023/12/01
Adsorption
Atoms
Catalyst activity
Chemical shift
Computation theory
Density functional theory
Dissociation
Energy barriers
Indium compounds
Iridium compounds
Nickel oxide
Oxygen vacancies
Water gas shift
Cubic phase
Density-functional theory calculations
Metal sites
Metal-doped
Oxygen vacancy formation energies
Reverse water-gas shift reaction
Single-atoms
Site screening
Valuable chemicals
]+ catalyst
A thorough mechanistic study of ethanol, acetaldehsyde, and ethylene adsorption on Cu-MOR via DFT analysis
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 26, 期号: 6, 页码: 4845-4854
作者:
Ma, Yuli
;
Lang, Junyu
Adobe PDF(4484Kb)
|
收藏
|
浏览/下载：191/0
|
提交时间：2024/01/19
Adsorption
Copper compounds
Density functional theory
Design for testability
Ethylene
Thermoanalysis
Van der Waals forces
Ab initio thermodynamics
Active adsorption
Active site
Adsorption mechanism
Density-functional-theory
Ethylene adsorption
Formation energies
Mechanistic studies
Thermo dynamic analysis
Via density
DFT-based microkinetic studies on methanol synthesis from CO2 hydrogenation over In2O3 and Zr-In2O3 catalysts
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 25, 期号: 21, 页码: 14961-14968
作者:
Li, Kun
;
Wei, Zhangqian
;
Chang, Qingyu
;
Li, Shenggang
Adobe PDF(1446Kb)
|
收藏
|
浏览/下载：238/0
|
提交时间：2023/06/09
Carbon dioxide
Catalyst selectivity
Density functional theory
Methanol
Reaction intermediates
Synthesis gas manufacture
Zirconium compounds
Density-functional theory calculations
Density-functional-theory
Formation energies
Formation rates
Methanol synthesis
Microkinetics
OH formation
Structure performance
Zr doped
]+ catalyst
Strain Relaxation in Metal Alloy Catalysts Steers the Product Selectivity of Electrocatalytic CO2 Reduction
期刊论文
ACS NANO, 2022, 卷号: 16, 期号: 2, 页码: 3251-3263
作者:
Hao, Jican
;
Zhuang, Zechao
;
Hao, Jiace
;
Cao, Kecheng
;
Hu, Yuxiong
Adobe PDF(13125Kb)
|
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|
浏览/下载：285/1
|
提交时间：2022/03/18
Activation energy
Binary alloys
Binding energy
Catalyst activity
Catalyst selectivity
Density functional theory
Design for testability
Electrolytic reduction
Manganese alloys
Molecular dynamics
Reaction intermediates
Reaction kinetics
Tensile strain
Zinc alloys
CO 2 reduction
CO2 electroreduction reaction
Electro reduction
Electrospinning
Formation energies
Lattice strain
Nanofiber reactor
PdNi alloys
Product selectivities
Reduction reaction
Doping rh into tio2as a visible-light-responsive photocatalyst: The difference between rutile and anatase
期刊论文
APPLIED PHYSICS LETTERS, 2021, 卷号: 119, 期号: 21
作者:
Wang, Jiaming
;
Liu, Kaiwei
;
Zhang, Boyang
;
Qiu, Yaru
;
Xiang, Yao
Adobe PDF(3940Kb)
|
收藏
|
浏览/下载：548/1
|
提交时间：2021/12/17
Ascorbic acid
Crystal structure
Density functional theory
Doping (additives)
Light
Light absorption
Oxide minerals
Photocatalytic activity
Solar energy
Absorption edges
Calcinations process
Crystals structures
Density functional theory simulations
Formation energies
Rutile and anatase
Rutile samples
TiO 2
Visible-light irradiation
Visible-light responsive photocatalysts
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