Density functional theory study of a two-atom active site transition-metal/iridium electrocatalyst for ammonia synthesis-Reference-Cited by-同舟云学术

Density functional theory study of a two-atom active site transition-metal/iridium electrocatalyst for ammonia synthesis

Published:2022 Issue:26 Volume:10 Page:13946-13957
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Song Wei¹^ORCID,Fu Zhe²,Liu Xiao¹,Guo Yongliang¹,He Chaozheng³⁴^ORCID,Fu Ling⁵

Affiliation:

1. School of Science, Henan Institute of Technology, Xinxiang, 453003, P. R. China

2. Department of Electronic Communication Engineering, Xinxiang University, Xinxiang, 453003, P. R. China

3. School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, 710021, P. R. China

4. Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an, 710021, P. R. China

5. College of Resources and Environmental Engineering, Tianshui Normal University, Tianshui, 741001, P. R. China

Abstract

In this study, the key findings are that the para doped Mn2@Ir(100) catalyst affords excellent NH3 selectivity and NRR activity with an extremely low free energy barrier of 0.36 eV.

Funder

National Natural Science Foundation of China

Natural Science Foundation of Henan

Henan Institute of Science and Technology

Tianshui Normal University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/TA/D2TA02642B

Reference69 articles.