DFT MD Simulations Decode the Role of Explicit Solvation in Spin-Dependent O–O Bond Formation for a High-Valent Mn <sub>4</sub> Catalyst
Year: 2025
Type: article
Language: en
Topic: Metal-Catalyzed Oxygenation Mechanisms
Authors and affiliations:
raw_author_name: Ying-Ying Li
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene, Zhengzhou Normal University, Zhengzhou 450044, China
raw_author_name: Wen-Jian Li
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
raw_author_name: Haijie Sun
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
raw_author_name: Ming-Zhu Li
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene, Zhengzhou Normal University, Zhengzhou 450044, China
raw_author_name: Xing Feng
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
raw_author_name: Ming-Hui Liu
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene, Zhengzhou Normal University, Zhengzhou 450044, China
raw_author_name: Hui-Ji Li
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene, Zhengzhou Normal University, Zhengzhou 450044, China
raw_author_name: Yuanfang Liu
raw_affiliation_strings: School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene
Zhengzhou Normal University
School of Chemistry and Chemical Engineering, Henan Engineering Technology Research Center for Green Catalytic and Atom Economic Conversion of Coal-based Benzene, Zhengzhou Normal University, Zhengzhou 450044, China
raw_author_name: Rong-Zhen Liao
raw_affiliation_strings: Huazhong University of Science and Technology
Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica, Hubei Key Laboratory of Materials Chemistry and Service Failure, School of Chemistry and Chemical Engineering
Key Laboratory of Material Chemistry for Energy Conversion and Storage, Ministry of Education, Hubei Key Laboratory of Bioinorganic Chemistry and Materia Medica, Hubei Key Laboratory of Materials Chemistry and Service Failure, School of Chemistry and Chemical Engineering, Huazhong University of Science and Technology, Wuhan 430074, China