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科研机构
西安交通大学 [23]
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期刊论文 [22]
会议论文 [1]
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2019 [2]
2018 [6]
2017 [3]
2016 [2]
2015 [2]
2014 [2]
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专题:西安交通大学
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Enhanced Sulfur Transformation by Multifunctional FeS2/FeS/S Composites for High-Volumetric Capacity Cathodes in Lithium-Sulfur Batteries
期刊论文
ADVANCED SCIENCE, 2019, 卷号: 6
作者:
Xi, Kai
;
He, Deqing
;
Harris, Chris
;
Wang, Yuankun
;
Lai, Chao
收藏
  |  
浏览/下载:132/0
  |  
提交时间:2019/11/19
catalytic effect
density functional theory (DFT) calculations
FeS2/FeS/S composites
lithium-sulfur batteries
volumetric energy density
Trends and Descriptors of Metal-Modified Transition Metal Carbides for Hydrogen Evolution in Alkaline Electrolyte
期刊论文
ACS CATALYSIS, 2019, 卷号: 9, 页码: 2415-2422
作者:
Zhang, Qian
;
Jiang, Zhao
;
Tackett, Brian M.
;
Denny, Steven R.
;
Tian, Boyuan
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/11/19
hydrogen binding energy (HBE)
hydrogen evolution reaction (HER)
hydroxyl binding energy (OHBE)
transition metal carbides (TMC)
density functional theory (DFT)
A DFT study on the enthalpies of thermite reactions and enthalpies of formation of metal composite oxide
期刊论文
CHEMICAL PHYSICS, 2018, 卷号: 507, 页码: 19-27
作者:
Zhang, Yu-ying
;
Wang, Meng-jie
;
Chang, Chun-ran
;
Xu, Kang-zhen
;
Ma, Hai-xia
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/11/19
Metal composite oxides
Standard molar enthalpy of formation
Thermite reaction
Density functional theory
Oxidative degradation of quinazoline in supercritical water: a combined ReaxFF and DFT study
期刊论文
MOLECULAR SIMULATION, 2018, 卷号: 44, 页码: 1508-1519
作者:
Li, Guoxing
;
Lu, Youjun
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  |  
浏览/下载:2/0
  |  
提交时间:2019/11/19
quinazoline
ReaxFF
supercritical water oxidation
reaction mechanism
density functional theory
New insights into photocatalytic mechanism and photoelectrochemical property of bismuth oxybromide heterostructure with DFT investigation
期刊论文
APPLIED SURFACE SCIENCE, 2018, 卷号: 458, 页码: 464-477
作者:
Xing, Yonglei
;
Ni, Gang
;
Liu, Jie
;
Tian, Yapeng
;
Que, Wenxiu
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/11/26
BiOBr/Bi24O31Br10 heterostructure
Density functional theory
In-situ growth
Photocatalytic mechanism
Design of bimetallic Rh-M catalysts for N2O decomposition: From DFT calculation to experimental study
期刊论文
MOLECULAR CATALYSIS, 2018, 卷号: 446, 页码: 1-9
作者:
Chen, Hao
;
Lu, Qinghua
;
Yi, Chunhai
;
Yang, Bolun
;
Qi, Suitao
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/11/26
Catalytic activity
Directly catalytic decomposition
N2O
Density functional theory (DFT)
Pt-modified TaC as an efficient electrocatalyst for ethanol oxidation in acid and alkaline electrolytes
期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2018, 卷号: 234, 页码: 329-336
作者:
Jiang, Zhao
;
Zhang, Qian
;
Liang, Zhixiu
;
Chen, Jingguang G.
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  |  
浏览/下载:8/0
  |  
提交时间:2019/11/26
In-situ infrared reflection absorption spectroscopy (IRRAS)
Density functional theory (DFT)
Ethanol oxidation reaction (EOR)
Platinum-modified tantalum carbide (TaC)
Adsorption of CH3I on Ag(111) and Ag2O(111) surface: A density functional theory study
期刊论文
CHEMICAL PHYSICS, 2018, 卷号: 513, 页码: 35-40
作者:
Yang, Lin
;
Zhao, Yao Lin
;
Li, Kui
;
Chen, Zhong Cun
;
Zhang, Peng
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/11/26
Surface adsorption
Ag2O(111)
DFT calculation
CH3I molecule
Ag(111)
Elastic constants and homogenized moduli of gypsum structure based on Density Functional Theory
会议论文
作者:
Fu, Jia
;
Lin, Weihui
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/11/26
Homogenized moduli
DFT calculation
Elastic constants
Gypsum crystal
Nanoscale modeling
Density functional theory based study of the heat of polymerization of olefins
期刊论文
BULGARIAN CHEMICAL COMMUNICATIONS, 2017, 卷号: 49, 页码: 134-138
作者:
Zhang, Q. -Z.
;
Liu, J. -L.
;
Yang, F.
;
Hao, X. -P.
;
Ke, C. -Y.
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/11/26
B3LYP/6-31G
Heat of polymerization
Density Functional Theory (DFT)
Olefins
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