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A DFT study on the copper-single-atom modified 2D electride Ca2N monolayer for ethanol dehydrogenation
期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 51, 页码: 970-981
作者:
Ma, Yuli
;
Lang, Junyu
Adobe PDF(3325Kb)
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浏览/下载:324/3
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提交时间:2024/01/19
Atoms
Calcium compounds
Catalysis
Catalysts
Coordination reactions
Copper
Dehydrogenation
Density functional theory
Ethanol
Monolayers
2d ca2N
Cu single atom
DFT calculation
DFT study
Electrides
Ethanol dehydrogenation
Interlayer spaces
Single-atoms
Two-dimensional
]+ catalyst
Probing Hidden Mott Gap and Incommensurate Charge Modulation on the Polar Surfaces of PdCrO2
期刊论文
PHYSICAL REVIEW LETTERS, 2023, 卷号: 131, 期号: 11
作者:
Wen, Chenhaoping
Adobe PDF(560Kb)
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浏览/下载:562/155
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提交时间:2023/11/24
Chromium compounds
Electronic properties
Mean field theory
Palladium
Palladium compounds
Temperature
3d electron
Antiferromagnetic orderings
Charge modulation
Delafossites
Dynamical mean-field theory
Low-temperature scanning tunneling microscopy
Mott gaps
Polar surfaces
Strong correlation
Theory calculation
2D SnO/MoO3 van der Waals heterojunction with tunable electronic behavior for multifunctional applications: DFT calculations
期刊论文
APPLIED SURFACE SCIENCE, 2023, 卷号: 611
作者:
Ma, Yuli
;
Lang, Junyu
Adobe PDF(5691Kb)
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浏览/下载:355/1
|
提交时间:2022/12/02
2D SnO/MoO3 vdW heterojunction
CO2 reduction
DFT calculations
Electronic structure
Multi-functional applications
Band structure
Calculations
Carbon dioxide
Charge transfer
Density functional theory
Design for testability
Electric fields
Heterojunctions
Metals
Molybdenum compounds
Van der Waals forces
2d SnO/MoO3 van der waal heterojunction
Band alignments
CO 2 reduction
DFT calculation
Electronic.structure
Functional applications
Metal-oxide
Multi-functional
Multi-functional application
Van der Waal
Atomic Tuning of Single-Atom Fe-N-C Catalysts with Phosphorus for Robust Electrochemical CO2 Reduction
期刊论文
NANO LETTERS, 2022, 卷号: 22, 期号: 4, 页码: 1557-1565
作者:
Li, Ke
;
Zhang, Shengbo
;
Zhang, Xiuli
;
Liu, Shuang
;
Jiang, Haosong
Adobe PDF(5577Kb)
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浏览/下载:449/0
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提交时间:2022/03/18
Atoms
Carbon black
Density functional theory
Design for testability
Electrocatalysts
Electrolytic reduction
Free energy
Iron compounds
Phosphorus
Product design
X ray absorption spectroscopy
CO2RR
DFT calculation
Ex situ
Ex-situ XAS
Fe atoms
Fe-N/P-C
Single-atom catalyst
Single-atoms
situ-XAS
]+ catalyst
Which phase of Ta2O5 being of the largest dielectric constant
期刊论文
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2021, 卷号: 104, 期号: 12, 页码: 6413-6423
作者:
Zhang, Hui-Fen
;
Ning, Bo-Yuan
;
Weng, Tsu-Chien
;
Ning, Xi-Jing
Adobe PDF(1346Kb)
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浏览/下载:444/1
|
提交时间:2021/08/16
atomic structure
calculation
density functional theory
dielectric constant
tantalum
tantalum compounds
Ethanol steam reforming on Rh: Microkinetic analyses on the complex reaction network
期刊论文
CATALYSIS SCIENCE & TECHNOLOGY, 2021, 卷号: 11, 期号: 21, 页码: 7009-7017
作者:
Gu, Tangjie
;
Zhu, Wen
;
Yang, Bo
Adobe PDF(2556Kb)
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浏览/下载:350/2
|
提交时间:2021/12/03
Complex networks
Density functional theory
Ethanol
Group theory
Hydrogen production
Molar ratio
Rhodium compounds
Steam reforming
Calculation models
Complex reactions
Condition
Density
functional theory calculations
Ethanol steam reforming
Larger networks
Microkinetic analysis
Network
based
Reaction network
Reaction pathways
Heterostructures of MXenes and CoN x-Graphene as highly active electrocatalysts for hydrogen evolution reaction in alkaline media
期刊论文
JOURNAL OF APPLIED ELECTROCHEMISTRY, 2021, 卷号: 51, 期号: 6, 页码: 871-878
作者:
Li, Shaoyu
;
Wang, Ya
;
Wang, Hua
;
Zhang, Qingyun
;
Zhang, Zhengzhong
Adobe PDF(1528Kb)
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浏览/下载:275/1
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提交时间:2021/12/03
Calculations
Charge transfer
Dissociation
Electrocatalysts
Electrolysis
Energy conversion
Graphene
Hybrid materials
Hydrogen evolution reaction
Molecules
Monolayers
Titanium compounds
Charge transfer kinetics
Dissociation barrier
First
principles calculation
Hydrogen based energy sources
Interfacial couplings
Rate
limiting steps
Two
dimensional materials
Water dissociation
Hydrogen evolution
Heterostructures
CoNx-Graphene/MXenes
Density functional theory
Codoped graphene
gamma-Valerolactone-introduced controlled-isomerization of glucose for lactic acid production over an Sn-Beta catalyst dagger
期刊论文
GREEN CHEMISTRY, 2021, 卷号: 23, 期号: 7, 页码: 2634-2639
作者:
Zhao, Xinpeng
;
Zhou, Zhimin
;
Luo, Hu
;
Zhang, Yanfei
;
Liu, Wang
Adobe PDF(2053Kb)
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收藏
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浏览/下载:692/13
|
提交时间:2021/04/09
Batch reactors
Catalysts
Density functional theory
Fructose
Glucose
Isomerization
Isomers
Thermogravimetric analysis
Carbon deposition
Competitive adsorption
DFT calculation
Differential analysis
Environment friendly
Hydrothermal conversion
Lactic acid production
Transfer modes
Effect of Pd doping on CH4 reactivity over Co3O4 catalysts from density-functional theory calculations
期刊论文
催化学报, 2017, 卷号: 38, 期号: 5, 页码: 813-820
作者:
Adobe PDF(1385Kb)
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浏览/下载:723/1
|
提交时间:2017/07/04
Spinel cobalt oxide
Palladium dopant
Methane combustion
Density function theory calculation
Reaction rate
Collision theory
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