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Stability and Catalytic Performance of Single-Atom Catalysts Supported on Doped and Defective Graphene for CO2 Hydrogenation to Formic Acid: A First-Principles Study 期刊论文
ACS APPLIED NANO MATERIALS, 2021, 卷号: 4, 期号: 7, 页码: 6893-6902
作者:  Ali, Sajjad;  Iqbal, Rashid;  Khan, Azim;  Rehman, Shafiq Ur;  Haneef, Muhammad;  Yin, Lichang
收藏  |  浏览/下载：140/0  |  提交时间：2021/10/15
single-atom catalysts  doped and defective carbon  CO2 hydrogenation  formic acid  density functional theory  
Single Au atom supported defect mediated boron nitride monolayer as an efficient catalyst for acetylene hydrochlorination: A first principles study 期刊论文
MOLECULAR CATALYSIS, 2021, 卷号: 511, 页码: 9
作者:  Ali, Sajjad;  Haneef, Muhammad;  Akbar, Jehan;  Ullah, Izaz;  Ullah, Sami;  Samad, Abdus
收藏  |  浏览/下载：146/0  |  提交时间：2021/11/22
Defects  hexagonal boron nitride  single Au catalyst  acetylene hydrochlorination  DFT  
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
作者:  Ali, Sajjad;  Lian, Zan;  Li, Bo
收藏  |  浏览/下载：129/0  |  提交时间：2021/10/15
single-atom catalyst  graphdiyne  acetylene hydrochlorination  reaction mechanism  density functional theory