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Mechanism of the generation of benzaldehyde and benzoic acid on Pd (111) surface during the destruction of toluene: Verification of experiments and models
期刊论文
APPLIED SURFACE SCIENCE, 2024, 卷号: 657, 页码: 11
作者:
Zhu, Yuxue
;
Li, Xiang
;
Zhang, Chenhang
;
Fang, Hongping
;
Bin, Feng
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2024/05/14
Catalysis
DFT
Activation energy
Pd
By-product
Theoretical and experimental investigations about the role of MXene nanosheets covered with ZnO quantum dots on barrier resistance of epoxy coatings
期刊论文
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING, 2024, 卷号: 12, 期号: 1, 页码: 15
作者:
Pourhashem, Sepideh
;
Seif, Abdolvahab
;
Zhou, Ziyang
;
Ji, Xiaohong
;
Sgroi, Mauro Francesco
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  |  
浏览/下载:2/0
  |  
提交时间:2024/04/07
Hybrid of MXene@ZnO QDs
Silane functionalization
Epoxy coating
Corrosion resistance
DFT studies
Structural and electronic properties of Ta
2
O
5
with one formula unit
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 230
作者:
Tong, Yangwu
;
Tang, Huimin
;
Yang, Yong
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  |  
浏览/下载:90/0
  |  
提交时间:2023/11/17
Ta2O5
Structure Search
Elementary Building Block
DFT Calculations
Investigation of triazole derivatives as corrosion inhibitors on Q235 steel in NaCl solution: Experimental and theoretical studies
期刊论文
COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 2023, 卷号: 674, 页码: 14
作者:
Lu, Hao
;
Ji, Xiaohong
;
Ci, Xiaojing
;
Zhu, Haoyuan
;
Wang, Qingfu
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  |  
浏览/下载:4/0
  |  
提交时间:2023/12/13
Q235 steel
Corrosion inhibitors
Triazole derivatives
DFT
S vacancy in MoS
2
nanosheets induces H
2
O cleavage: a new era for 2D nanozyme
期刊论文
RESEARCH ON CHEMICAL INTERMEDIATES, 2023, 卷号: 49, 期号: 12, 页码: 10
作者:
Wang, Jin
;
Ren, Wenyu
;
Wang, Yi
;
Zhang, Dun
;
Wang, Yu
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  |  
浏览/下载:4/0
  |  
提交时间:2023/11/30
MoS2
Nanozyme
Peroxidase-like activity
S vacancy
DFT calculations
Activated dissociation of H
2
on the Cu(001) surface: The role of quantum tunneling
期刊论文
CHINESE PHYSICS B, 2023, 卷号: 32
作者:
Yu, Xiaofan
;
Tong, Yangwu
;
Yang, Yong
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  |  
浏览/下载:4/0
  |  
提交时间:2023/11/10
H-2
Cu(001)
dissociation
quantum tunneling
density functional theory (DFT)
transfer matrix method
A spectroscopic approach to identifying the out-of-plane conformations of Ni(II) meso-tetraphenylporphyrin in solution
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2022, 卷号: 1269
作者:
Wang, Shenhao
;
Huang, Qing
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  |  
浏览/下载:16/0
  |  
提交时间:2022/12/23
NiTPP
Out-of-plane deformations
DFT
Molecular dynamics
Raman spectroscopy
1 H-NMR
Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2022, 卷号: 129, 页码: 70-78
作者:
Yin, Xiaoran
;
Wang, Haitao
;
Han, En-Hou
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  |  
浏览/下载:87/0
  |  
提交时间:2022/07/14
Hematite
Chromia
DFT plus U
Interface
Cl-induced depassivation
Temperature-dependent Raman spectra of KTaO3 crystal and melt along with its phonon and electronic properties
期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 365
作者:
Wang, Jian
;
You, Jing L.
;
Wang, Xu P.
;
Wang, Min
;
Zhang, Qing L.
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2022/12/23
Temperature dependence
Microstructure
DFT
Raman spectroscopy
Unexpected Redispersion Effect of Au Nanoclusters for Enormous Enhancement of Electrocatalytic Stability and Activity
期刊论文
ADVANCED FUNCTIONAL MATERIALS, 2022
作者:
Xiao, Xiang-Yu
;
Song, Zong-Yin
;
Xie, Huanyu
;
Zhao, Yong-Huan
;
Chen, Shi-Hua
收藏
  |  
浏览/下载:21/0
  |  
提交时间:2022/12/22
Au
(25) nanoclusters
DFT calculations
the electrocatalytic reduction of Cr(VI)
the sandwich configurations
unexpected redispersion effects
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