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In-situ topotactic construction of novel rod-like Bi2S3 /Bi5O7I p-n heterojunctions with highly enhanced photocatalytic activities
期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 135, 页码: 126-141
作者:
Ju, Peng
;
Hao, Lei
;
Zhang, Yu
;
Sun, Jianchao
;
Dou, Kunpeng
收藏
  |  
浏览/下载:248/0
  |  
提交时间:2023/01/04
Antifouling
Bi5O7I
Photocatalytic
Heterostructure
Bi2S3
A three-dimensional ordered honeycomb nanostructure anchored with Pt-N active sites via self-assembly of a block copolymer: an efficient electrocatalyst towards the oxygen reduction reaction in fuel cells
期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2022, 卷号: 10, 期号: 22, 页码: 12141-12149
作者:
Wang, Zhida
;
Yang, Yi
;
Wang, Xiaoman
;
Lu, Zhuoxin
;
Guo, Changqing
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浏览/下载:29/0
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提交时间:2022/07/14
A critical evaluation of the catalytic role of CO2 in propane dehydrogenation catalyzed by chromium oxide from a DFT-based microkinetic simulation
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 18, 页码: 11030-11038
作者:
Zhi, ShuaiKe
;
Lian, Zan
;
Si, ChaoWei
;
Jan, Faheem
;
Yang, Min
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  |  
浏览/下载:21/0
  |  
提交时间:2022/07/01
On the Investigation of Effective Factors on Electronic Structure Properties of Transition Metal Complexes: Robust Modeling Using GPR Approach
期刊论文
International Journal of Chemical Engineering, 2022, 卷号: 2022
作者:
Wang, Jianjun
;
Molla Jafari, Mohammad Mahdi
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  |  
浏览/下载:21/0
  |  
提交时间:2022/04/21
Chemical bonds
Computation theory
Density functional theory
Electronic structure
Inorganic compounds
Spin dynamics
Transition metal compounds
Transition metals
Density functional theory simulations
Electronic.structure
Gaussian process regression
High-throughput
Inorganics
Kernel function
Robust modeling
Spin state
Structure property
Transition-metal complex
Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
期刊论文
Rare Metals, 2021, 卷号: 40, 期号: 12, 页码: 3512-3519
作者:
Cui, Zhi-Hong
;
Lu, Xue-Feng
;
Luo, Jian-Hua
;
Guo, Xin
;
Xue, Hong-Tao
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2022/02/17
Cathodes
Computation theory
Density functional theory
Electronic properties
Energy gap
Silicate minerals
Silicon
Stability
Charge density difference
Computational studies
Electrode material
Lithium Intercalation
N-type semiconductors
P type semiconductor
Structural stabilities
Structure stability
Probing the reaction mechanism of acetylene hydrochlorination on metal-free doped boron nitride: Decisive role of carbon dopant
期刊论文
APPLIED SURFACE SCIENCE, 2021, 卷号: 566, 页码: 7
作者:
Si, Chaowei
;
Lian, Zan
;
Yang, Min
;
Li, Bo
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浏览/下载:30/0
  |  
提交时间:2021/11/22
Metal-free catalysis
Boron Nitride
DFT
Acetylene hydroclorination
Carbon doping
Boosting electrocatalytic activity for CO2 reduction on nitrogen-doped carbon catalysts by co-doping with phosphorus
期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2021, 卷号: 54, 页码: 143-150
作者:
Chen, Shuo
;
Liu, Tianfu
;
Olanrele, Samson O.
;
Lian, Zan
;
Si, Chaowei
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  |  
浏览/下载:39/0
  |  
提交时间:2021/03/15
Metal-free catalyst
CO2 reduction
Co-doping, DFT
Revealing the role of nitrogen dopants in tuning the electronic and optical properties of graphene quantum dots via a TD-DFT study
期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2020, 卷号: 22, 期号: 48, 页码: 28230-28237
作者:
Yang, Min
;
Lian, Zan
;
Si, Chaowei
;
Li, Bo
收藏
  |  
浏览/下载:16/0
  |  
提交时间:2021/03/15
Resolving the Mechanism Complexity of Oxidative Dehydrogenation of Hydrocarbons on Nanocarbon by Microkinetic Modeling
期刊论文
ACS CATALYSIS, 2020, 卷号: 10, 期号: 23, 页码: 14006-14014
作者:
Lian, Zan
;
Si, Chaowei
;
Jan, Faheem
;
Yang, Min
;
Li, Bo
收藏
  |  
浏览/下载:91/0
  |  
提交时间:2021/03/15
oxidative dehydrogenation
carbon catalysis
microkinetic modeling
radical reaction
reaction mechanism
density functional theory
Intrinsic piezoelectricity in monolayer MSi2N4 (M = Mo, W, Cr, Ti, Zr and Hf)
期刊论文
EPL, 2020, 卷号: 132, 期号: 5, 页码: 6
作者:
Guo, San-Dong
;
Zhu, Yu-Tong
;
Mu, Wen-Qi
;
Ren, Wen-Cai
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2021/03/15
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