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中国石油大学(北京... [14]
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期刊论文 [14]
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2019 [5]
2018 [2]
2017 [2]
2016 [2]
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共14条,第1-10条
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专题:中国石油大学(北京)
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Occurrence of both hydroxyl radical and surface oxidation pathways in N-doped layered nanocarbons for aqueous catalytic ozonation
期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 254, 页码: 283-291
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浏览/下载:10/0
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提交时间:2020/01/03
Metal-free catalysis
Catalytic ozonation
Nitrogen doping
Surface oxidation
Density functional theory (DFT)
DFT insights into the formation of sulfur vacancies over corner/edge site of Co/Ni-promoted MoS2 and WS2 under the hydrodesulfurization conditions
期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 257
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浏览/下载:2/0
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提交时间:2020/01/03
MoS2
Hydrodesulfurization
Sulfur vacancy
Comer site
Density functional theory
DFT insights into the direct desulfurization pathways of DBT and 4,6-DMDBT catalyzed by Co-promoted and Ni-promoted MoS2 corner sites
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2019, 卷号: 206, 页码: 249-260
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浏览/下载:6/0
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提交时间:2020/01/03
Hydrodesulfurization
Density functional theory
Corner sites
Dibenzothiophene
4
6-Dimethyldibenzothiophene
Effect of vacancy on adsorption/dissociation and diffusion of H2S on Fe(100) surfaces: A density functional theory study
期刊论文
APPLIED SURFACE SCIENCE, 2019, 卷号: 465, 页码: 833-845
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浏览/下载:4/0
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提交时间:2020/01/03
Density functional theory (DFT) calculations
Fe(100)
Vacancy defects
Dissociation energy barrier
Diffusion path
The effect of oxygen vacancies and water on HCHO catalytic oxidation over Co3O4 catalyst: A combination of density functional theory and microkinetic study
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2019, 卷号: 355, 页码: 540-550
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浏览/下载:7/0
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提交时间:2020/01/03
Co3O4
DFT
HCHO
Water
Oxygen vacancy
Formic acid decomposition on Pt-1/Cu (111) single platinum atom catalyst: Insights from DFT calculations and energetic span model analysis
期刊论文
APPLIED SURFACE SCIENCE, 2018, 卷号: 436, 页码: 631-638
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浏览/下载:3/0
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提交时间:2020/01/03
Formic acid decomposition
Cu (111)
Pt-1/Cu (111) single atom catalyst
Periodic density functional theory
calculations
The adsorption of Ru-n (n=1-4) on gamma-Al2O3 Surface: A DFT study
期刊论文
APPLIED SURFACE SCIENCE, 2018, 卷号: 440, 页码: 586-594
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浏览/下载:4/0
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提交时间:2020/01/03
Ru cluster
Density functional theory
Adsorption
Alumina
Screening of active metals for reactive adsorption desulfurization adsorbent using density functional theory
期刊论文
APPLIED SURFACE SCIENCE, 2017, 卷号: 399, 页码: 440-450
作者:
Wang, Lei
;
Zhao, Liang
;
Xu, Chunming
;
Wang, Yuxian
;
Gao, Jinsen
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浏览/下载:4/0
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提交时间:2020/01/03
Adsorption
Desulfurization
RADS
Transition metals
DFT-D
Influence of sulfur vacancy on thiophene hydrodesulfurization mechanism at different MoS2 edges: A DFT study
期刊论文
CHEMICAL ENGINEERING SCIENCE, 2017, 卷号: 164, 页码: 292-306
作者:
Zheng, Peng
;
Duan, Aijun
;
Chi, Kebin
;
Zhao, Liang
;
Zhang, Chunyun
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浏览/下载:3/0
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提交时间:2020/01/03
Density functional theory
HDS
Sulfur vacancy
Thiophene
Desulfurization mechanism
Facet-dependent photocatalytic performance of TiO2: A DFT study
期刊论文
APPLIED CATALYSIS B-ENVIRONMENTAL, 2016, 卷号: 198, 页码: 1-8
作者:
Ma, Sicong
;
Song, Weiyu
;
Liu, Bing
;
Zhong, Wenjia
;
Deng, Jianlin
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  |  
浏览/下载:9/0
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提交时间:2020/01/03
Anatase TiO2
Excited electrons transfer
CO2 photoreduction
Density functional theory
Facet-dependent
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