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

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.

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.

The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation

2017 ◽  
Vol 5 (32) ◽  
pp. 16653-16662 ◽  
Author(s):  
Sajjad Ali ◽  
Tianfu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotube ◽  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Gold Atom ◽  
Catalytic Performance ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
First Principles Study ◽  
Practical Strategy

Doping of supports is a practical strategy to tune the catalytic performance of a single Au atom in CO oxidation.

A first-principles study of CO oxidation by surface oxygen on Pt-incorporated perovskite catalyst (CaPtxTi1−xO3)

RSC Advances ◽  
2014 ◽  
Vol 4 (58) ◽  
pp. 30530-30535 ◽  
Author(s):  
Qiuju Zhang ◽  
Baihai Li ◽  
Houyuan Wang ◽  
Yange Suo ◽  
Liang Chen
Keyword(s):  
Co Oxidation ◽  
First Principles ◽  
Catalytic Properties ◽  
Prototype System ◽  
Surface Oxygen ◽  
First Principles Calculations ◽  
Perovskite Catalyst ◽  
First Principles Study

In the present work, we investigated the structural and catalytic properties of a prototype system Pt-doped CaTiO3 by means of first principles calculations.

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