Single transition metal anchored C9N4 sheet as an efficient catalyst for CO oxidation: A first-principles study

2020 ◽  
Author(s):  
Junchao Huang ◽  
Chun Zhou ◽  
Zhaoqin Chu ◽  
Xu Liu ◽  
Xiangmei Duan
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Co Oxidation ◽  
First Principles ◽  
Efficient Catalyst ◽  
First Principles Study ◽  
Single Transition ◽  
Adsorption Energies

Single−atomic catalysts (SACs) often exhibit superb catalytic activity due to their high atomic utilization. By comparing the adsorption energies of O2 and CO adsorbed on TM@C9N4, we expect that Co...

scholarly journals Single Ni atom incorporated with pyridinic nitrogen graphene as an efficient catalyst for CO oxidation: first-principles investigation

RSC Advances ◽  
2017 ◽  
Vol 7 (77) ◽  
pp. 48819-48824 ◽  
Author(s):  
Mingguang Wang ◽  
Zhu Wang
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
First Principles ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Pyridinic Nitrogen

We have investigated the potential catalytic activity of a single Ni atom incorporated with pyridinic nitrogen graphene (Ni-3N-G) in CO oxidation with first-principles calculations.

First-principles study of rocksalt early transition-metal carbides as potential catalysts for Li–O2 batteries

2018 ◽  
Vol 20 (48) ◽  
pp. 30231-30238 ◽  
Author(s):  
Yingying Yang ◽  
Yuelin Wang ◽  
Man Yao ◽  
Xudong Wang ◽  
Hao Huang
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
First Principles ◽  
First Principles Calculations ◽  
Metal Carbides ◽  
Early Transition Metal ◽  
Transition Metal Carbides ◽  
First Principles Study ◽  
Early Transition

A series of early transition-metal carbides (TMCs) in the NaCl structure have been constructed to compare the catalytic activity in Li–O2 batteries by first-principles calculations.

Single Pt atom supported on penta-graphene as an efficient catalyst for CO oxidation

2019 ◽  
Vol 21 (23) ◽  
pp. 12201-12208 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Catalytic Activity ◽  
Co Oxidation ◽  
Systematic Study ◽  
First Principles ◽  
Single Atom ◽  
First Principles Calculations ◽  
Efficient Catalyst ◽  
Spin Polarized ◽  
Novel Strategy

We performed a systematic study of CO oxidation on a single Pt atom supported on penta-graphene (Pt/PG) by utilizing spin-polarized first-principles calculations. The results manifested that Pt/PG, as a single-atom catalyst, exhibited excellent catalytic activity toward CO oxidation and provided a novel strategy for the design of single-atom catalysts based on penta-graphene.

First-principles study of single transition metal atoms on ZnO for the water gas shift reaction

2017 ◽  
Vol 7 (19) ◽  
pp. 4294-4301 ◽  
Author(s):  
Xiang-Kui Gu ◽  
Chuan-Qi Huang ◽  
Wei-Xue Li
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
First Principles Study ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition ◽  
Shift Reaction ◽  
Water Gas

A single Ni atom substituted on a ZnO surface is a promising catalyst for the water gas shift reaction.

First-Principles Study on the Single Ir Atom Embedded Graphdiyne: An Efficient Catalyst for CO Oxidation

2018 ◽  
Vol 122 (41) ◽  
pp. 23481-23492 ◽  
Author(s):  
Guoliang Xu ◽  
Ran Wang ◽  
Yingchun Ding ◽  
Zhansheng Lu ◽  
Dongwei Ma ◽  
...  
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Efficient Catalyst ◽  
First Principles Study
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