Composition Engineering Opens an Avenue Toward Efficient and Sustainable Nitrogen Fixation

作     者：Xiaolin Wang Liming Yang Xiaolin Wang;Liming Yang

作者机构：Key Laboratory of Material Chemistry for Energy Conversion and StorageMinistry of Education Hubei Key Laboratory of Materials Chemistry and Service Failure Hubei Key Laboratory of Bioinorganic Chemistryand Materia Medica Hubei Engineering Research Center for Biomaterials and Medical Protective Materials School of Chemistry and Chemical Engineering Huazhong University of Science and Technology 

出 版 物：《Energy & Environmental Materials》 (能源与环境材料(英文))

年 卷 期：2024年第7卷第1期

页      面：317-329页

核心收录：

学科分类：081702[工学-化学工艺] 081705[工学-工业催化] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：support from the National Natural Science Foundation of China (22073033,21873032,21673087,21903032) startup fund (2006013118 and 3004013105) from Huazhong University of Science and Technology the Fundamental Research Funds for the Central Universities (2019kfyRCPY116) the Innovation and Talent Recruitment Base of New Energy Chemistry and Device (B21003) 

主　　题：composition engineering strategy diatomic catalysts electrocatalytic nitrogen reduction reaction first-principles calculations graphdiyne hierarchical high-throughput screening synergistic effects 

摘      要：In this work,we open an avenue toward rational design of potential efficient catalysts for sustainable ammonia synthesis through composition engineering strategy by exploiting the synergistic effects among the active sites as exemplified by diatomic metals anchored graphdiyne via the combination of hierarchical high-throughput screening,first-principles calculations,and molecular dynamics simulations.