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Electrochemical reactions catalyzed by carbon dots from computational investigations: functional groups, dopants, and defects 期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2023, 页码: 41
作者:  Yang, Min;  Qin, Bin;  Si, Chaowei;  Sun, Xiaoying;  Li, Bo
收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27
Revealing the Tunable Effects of Single Metal Atoms Supported on Nitrogen-Doped Carbon Nanotubes during NO Oxidation from Microkinetic Simulation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2022, 页码: 7
作者:  Si, Chaowei;  Yang, Min;  Li, Bo
收藏  |  浏览/下载：30/0  |  提交时间：2023/05/09
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;  Li, Bo
收藏  |  浏览/下载：109/0  |  提交时间：2022/07/01
Revealing the role of HBr in propane dehydrogenation on CeO2(111) via DFT-based microkinetic simulation 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 卷号: 24, 期号: 16, 页码: 9718-9726
作者:  Jan, Faheem;  Lian, Zan;  Zhi, Shuaike;  Yang, Min;  Si, Chaowei;  Li, Bo
收藏  |  浏览/下载：101/0  |  提交时间：2022/07/01
Revealing the intrinsic relation between heteroatom dopants and graphene quantum dots as a bi-functional ORR/OER catalyst 期刊论文
MOLECULAR CATALYSIS, 2022, 卷号: 518, 页码: 5
作者:  Yang, Min;  Lian, Zan;  Si, Chaowei;  Jan, Faheem;  Li, Bo
收藏  |  浏览/下载：106/0  |  提交时间：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
作者:  Si, Chaowei;  Lian, Zan;  Yang, Min;  Li, Bo
收藏  |  浏览/下载：181/0  |  提交时间：2021/11/22
Metal-free catalysis  Boron Nitride  DFT  Acetylene hydroclorination  Carbon doping  
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
作者:  Lian, Zan;  Yang, Min;  Jan, Faheem;  Li, Bo
收藏  |  浏览/下载：144/0  |  提交时间：2021/10/15
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：159/0  |  提交时间：2021/03/15
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 : PCCP, 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：114/0  |  提交时间：2021/02/03
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：156/0  |  提交时间：2021/03/15
oxidative dehydrogenation  carbon catalysis  microkinetic modeling  radical reaction  reaction mechanism  density functional theory