Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene-Reference-Cited by-同舟云学术

Theoretical study on geometric, electronic and catalytic performances of Fe dopant pairs in graphene

Published:2017 Issue:38 Volume:19 Page:26369-26380
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tang Yanan¹²³⁴⁵^ORCID,Chai Huadou¹²³⁴⁵,Chen Weiguang¹²³⁴⁵,Cui Xiao¹²³⁴⁵,Ma Yaqiang⁶⁷⁸⁵^ORCID,Zhao Mingyu⁶⁷⁸⁵,Dai Xianqi¹²³⁴⁵

Affiliation:

1. Quantum Materials Research Center

2. College of Physics and Electronic Engineering

3. Zhengzhou Normal University

4. Zhengzhou 450044

5. China

6. College of Physics and Materials Science

7. Henan Normal University

8. Xinxiang 453007

Abstract

The formation geometries, electronic structures and catalytic properties of monovacancy and divacancy graphene sheets with two embedded Fe dopants (2Fe-MG and 2Fe-DG) have been systematically investigated using the first-principles calculations.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP05683D

Reference75 articles.

1. CO Oxidation on Pt(111): AnAb InitioDensity Functional Theory Study

2. Structure and Reactivity of Surface Oxides on Pt(110) during Catalytic CO Oxidation

3. CO Oxidation on Pd(100) and Pd(111): A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages

4. Identification of Active Gold Nanoclusters on Iron Oxide Supports for CO Oxidation

5. Low-temperature oxidation of CO catalysed by Co3O4 nanorods

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