A First-Principles Study of Regulating Spin States of MoSi

Journal

The journal of physical chemistry letters
ISSN: 1948-7185
Titre abrégé: J Phys Chem Lett
Pays: United States
ID NLM: 101526034

Informations de publication

Date de publication:
10 Aug 2023
Historique:
medline: 2 8 2023
pubmed: 2 8 2023
entrez: 2 8 2023
Statut: ppublish

Résumé

Regulating the spin states of catalysts to enhance activity is fascinating but challenging. Herein, by using first-principles calculations, single transition-metal (TM) atoms Mo, Re, and Os embedded in nitrogen vacancy of the MoSi

Identifiants

DOI: 10.1021/acs.jpclett.3c01576 PMID: 37530607
pubmed: 37530607
doi: 10.1021/acs.jpclett.3c01576
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

7100-7107

Auteurs

Mingqi He (M)

Department of Chemical Physics, Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China.
ORCID: 0000-0002-2049-7881

Xing Chen (X)

Institutes of Physical Science and Information Technology, Department of Chemistry, Anhui University, Hefei 230601, Anhui, China.
ORCID: 0000-0001-8931-904X

Yanan Zhou (Y)

School of Material Science and Chemical Engineering, Ningbo University, Ningbo 315211, China.

Chang Xu (C)

Institutes of Physical Science and Information Technology, Department of Chemistry, Anhui University, Hefei 230601, Anhui, China.

Xingxing Li (X)

Department of Chemical Physics, Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China.
ORCID: 0000-0001-7820-0772

Qiquan Luo (Q)

Institutes of Physical Science and Information Technology, Department of Chemistry, Anhui University, Hefei 230601, Anhui, China.
ORCID: 0000-0003-1450-2856

Jinlong Yang (J)

Department of Chemical Physics, Key Laboratory of Precision and Intelligent Chemistry, Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, Anhui, China.
ORCID: 0000-0002-5651-5340

Classifications MeSH