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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
Authors:  Zhi, ShuaiKe;  Lian, Zan;  Si, ChaoWei;  Jan, Faheem;  Yang, Min;  Li, Bo
Favorite  |  View/Download:45/0  |  Submit date:2022/07/01
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
Authors:  Si, Chaowei;  Lian, Zan;  Yang, Min;  Li, Bo
Favorite  |  View/Download:78/0  |  Submit date:2021/11/22
Metal-free catalysis  Boron Nitride  DFT  Acetylene hydroclorination  Carbon doping  
Coke Deposition on Pt-Based Catalysts in Propane Direct Dehydrogenation: Kinetics, Suppression, and Elimination 期刊论文
ACS CATALYSIS, 2021, 卷号: 11, 期号: 15, 页码: 9279-9292
Authors:  Lian, Zan;  Si, Chaowei;  Jan, Faheem;  Zhi, ShuaiKe;  Li, Bo
Favorite  |  View/Download:42/0  |  Submit date:2021/10/15
propane dehydrogenation  Pt-based catalysis  coke formation  kinetics  promoter  
The assisting and stabilizing role played by omega phase during the {112} < 111 >(beta) twinning in Ti-Mo alloys: A first-principles insight 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2021, 卷号: 80, 页码: 163-170
Authors:  Chen, Qiu-Jie;  Ma, Shang-Yi;  Wang, Shao-Qing
Favorite  |  View/Download:65/0  |  Submit date:2021/10/15
Titanium alloys  Twin  Interfacial twin boundary phase  Generalized planar fault energy  First-principles  
Machine Learning Derived Blueprint for Rational Design of the Effective Single-Atom Cathode Catalyst of the Lithium-Sulfur Battery 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 29, 页码: 7053-7059
Authors:  Lian, Zan;  Yang, Min;  Jan, Faheem;  Li, Bo
Favorite  |  View/Download:63/0  |  Submit date:2021/10/15
Density Functional Theory Study of a Graphdiyne-Supported Single Au Atom Catalyst for Highly Efficient Acetylene Hydrochlorination 期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 6, 页码: 6152-6159
Authors:  Ali, Sajjad;  Lian, Zan;  Li, Bo
Favorite  |  View/Download:57/0  |  Submit date:2021/10/15
single-atom catalyst  graphdiyne  acetylene hydrochlorination  reaction mechanism  density functional theory  
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
Authors:  Chen, Shuo;  Liu, Tianfu;  Olanrele, Samson O.;  Lian, Zan;  Si, Chaowei;  Chen, Zhimin;  Li, Bo
Favorite  |  View/Download:89/0  |  Submit date: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
Authors:  Yang, Min;  Lian, Zan;  Si, Chaowei;  Li, Bo
Favorite  |  View/Download:74/0  |  Submit date: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
Authors:  Lian, Zan;  Si, Chaowei;  Jan, Faheem;  Yang, Min;  Li, Bo
Favorite  |  View/Download:102/0  |  Submit date:2021/03/15
oxidative dehydrogenation  carbon catalysis  microkinetic modeling  radical reaction  reaction mechanism  density functional theory  
Tuning of interactions between cathode and lithium polysulfide in Li -S battery by rational halogenation 期刊论文
JOURNAL OF ENERGY CHEMISTRY, 2020, 卷号: 49, 页码: 147-152
Authors:  Olanrele, Samson O.;  Lian, Zan;  Si, Chaowei;  Chen, Shuo;  Li, Bo
Favorite  |  View/Download:51/0  |  Submit date:2021/02/02