High spin polarized Fe2 cluster combined with vicinal nonmetallic sites for catalytic ammonia synthesis from a theoretical perspective-Reference-Cited by-同舟云学术

High spin polarized Fe2 cluster combined with vicinal nonmetallic sites for catalytic ammonia synthesis from a theoretical perspective

Published:2021 Issue:24 Volume:8 Page:5299-5311
ISSN:2052-1553
Container-title:Inorganic Chemistry Frontiers
language:en
Short-container-title:Inorg. Chem. Front.

Author:

Zhu Hongdan¹,Aarons Jolyon²,Peng Qian¹^ORCID

Affiliation:

1. State Key Laboratory and Institute of Elemento-Organic Chemistry and Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin 300071, China

2. Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), College of Chemistry, Nankai University, Tianjin, 300071, China

Abstract

Compared to other Fen (n > 2) clusters, Fe2 cluster catalysts combined with vicinal nonmetallic sites are expected to be an ideal catalyst for ammonia synthesis with a lower N–H formation (0.47 eV) and N–N dissociation (0.50 eV) energy barrier at the same time.

Funder

Nankai University

National Natural Science Foundation of China

Tianjin Research Innovation Project for Postgraduate Students

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/QI/D1QI01083B

Reference74 articles.

1. Transformation of the Nitrogen Cycle: Recent Trends, Questions, and Potential Solutions