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Highly Dispersed Copper over beta-Mo2C as an Efficient and Stable Catalyst for the Reverse Water Gas Shift (RWGS) Reaction
期刊论文
ACS CATALYSIS, 2017
Zhang, Xiao
;
Zhu, Xiaobing
;
Lin, Lili
;
Yao, Siyu
;
Zhang, Mengtao
;
Liu, Xi
;
Wang, Xiaoping
;
Li, Yong-Wang
;
Shi, Chuan
;
Ma, Ding
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
molybdenum carbide
copper
reverse water-gas shift
CO2 dissociation
CO selectivity
CO2 HYDROGENATION
MOLYBDENUM CARBIDE
METHANOL SYNTHESIS
METAL CARBIDES
NANOPARTICLES
PERFORMANCE
CONVERSION
ADSORPTION
ENERGIES
SURFACES
Initial Decomposition of Condensed-Phase 1,3,5-Triamino-2,4,6-trinitrobenzene under Shock Loading
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
He, Zheng-Hua
;
Chen, Jun
;
Wu, Qiang
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  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL CALCULATIONS
MOLECULAR-DYNAMICS SIMULATIONS
BOND-DISSOCIATION ENERGIES
HIGH-PRESSURE
NITROAROMATIC MOLECULES
THERMAL-DECOMPOSITION
ELECTRONIC-STRUCTURE
FORCE-FIELD
BETA-HMX
TATB
Coherent diffractive photoproduction of rho(0) mesons on gold nuclei at 200 GeV/nucleon-pair at the Relativistic Heavy Ion Collider
期刊论文
PHYSICAL REVIEW C, 2017, 卷号: 96, 期号: 5, 页码: -
作者:
Adamczyk, L
;
Adkins, JK
;
Agakishiev, G
;
Aggarwal, MM
;
Ahammed, Z
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2018/08/30
J/psi Photoproduction
Peripheral Collisions
Star
Interference
Dissociation
Parameters
Energies
Mass
Lhc
A first principles study of H2adsorption on LaNiO3(001) surfaces
期刊论文
Materials, 2017, 卷号: 10, 期号: 1
作者:
Pan, Changchang
;
Chen, Yuhong
;
Wu, Na
;
Zhang, Meiling
;
Yuan, Lihua
收藏
  |  
浏览/下载:37/0
  |  
提交时间:2020/11/14
Adsorption
Atoms
Calculations
Chemical bonds
Density functional theory
Dissociation
Electric conductivity
Electronic structure
Iron compounds
Molecules
Nickel compounds
Dissociation energies
Electron localization function
Electron structures
First-principles study
LaNiO3(001)
Optimized structures
Partial dissociation
Surface adsorption
Density functional theory calculations on S―S bond dissociation energies of disulfides
期刊论文
Journal of Physical Organic Chemistry, 2016, 卷号: Vol.29 No.1, 页码: 6-13
作者:
Zhi-Min Dang
;
Xiao-Hui Sun
;
Hai-Zhu Yu
;
Yi-Meng Yang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/04/24
DFT
disulfides
S―S
bond
dissociation
energies
substituent
effect
The reaction mechanism of chitosan and metal ions: a DFT study
期刊论文
Kung Cheng Je Wu Li Hsueh Pao/Journal of Engineering Thermophysics, 2015, 卷号: 36, 期号: [db:dc_citation_issue], 页码: 1417-1421
作者:
Xu, Yang
;
Li, Ming-Jia
;
Xi, Huan
;
He, Ya-Ling
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  |  
浏览/下载:2/0
  |  
提交时间:2019/12/02
Absorption reactions
Bond dissociation energies
Calculation results
First-principles calculation
Generalized gradient approximations
Geometry optimization
Quantum chemistry methods
Reaction enthalpies
Motion of 1/3 < 111 > dislocations on Sigma 3 {112} twin boundaries in nanotwinned copper
期刊论文
Journal of Applied Physics, 2014, 卷号: 115, 期号: 2
N. Lu
;
K. Du
;
L. Lu
;
H. Q. Ye
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  |  
浏览/下载:25/0
  |  
提交时间:2014/02/19
centered-cubic metals
stacking-fault energies
tilt grain-boundaries
fcc metals
coherent
dissociation
deformation
nucleation
mechanism
strength
Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories
期刊论文
http://dx.doi.org/10.1021/ct500367s, 2014
Zhang, Huaiyu
;
Danovich, David
;
Wu, Wei
;
Braida, Benoit
;
Hiberty, Philippe C.
;
Shaik, Sason
;
吴玮
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
CONSISTENT-FIELD METHOD
CONFIGURATION-INTERACTION
DYNAMIC CORRELATION
LOCALIZATION
DISSOCIATION
ENERGIES
COMPACT
F2
Hartree-Fock and density functional theory study of remote substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies of p-G-C6H4OFe(CO)(2)(eta(5)-C5H5) and p-G-C6H4SFe(CO)(2)(eta(5)-C5H5)
期刊论文
http://dx.doi.org/10.1002/poc.3252, 2014
Zeng, Qing
;
Li, Zucheng
;
Han, Daxiong
;
Dong, Ling
;
Zhai, Huaqiang
;
Liu, Bin
;
Bai, Genben
;
Zhang, Yujie
;
韩大雄
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/07/22
DISSOCIATION ENTHALPIES
ORGANOMETALLIC COMPOUNDS
THIOLATE COMPLEXES
C-H
PHOTOACOUSTIC CALORIMETRY
THEORETICAL APPROACH
MASS-SPECTROMETRY
BINDING-ENERGIES
METAL-COMPLEXES
PHENOXIDE IONS
First principles study of H2 molecule adsorption on Li2NH(110) surfaces
期刊论文
Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2013, 卷号: 42, 期号: 8, 页码: 1638-1642
作者:
Chen, Yuhong
;
Lü, Xiaoxia
;
Du, Rui
;
Dong, Xiao
;
Zhang, Cairong
收藏
  |  
浏览/下载:0/0
  |  
提交时间:2020/11/14
Adsorption
Ammonia
Atoms
Chemical activation
Dissociation
Electronic structure
Lithium
Molecules
Activation barriers
Adsorption energies
Bridge configuration
Chemical adsorption
Dissociation energies
Dissociative adsorption
First principles
First-principles study
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