Double transition metal atoms anchored on Graphdiyne as promising catalyst for electrochemical nitrogen reduction reaction

作     者：Lakshitha Jasin Arachchige Yongjun Xu Zhongxu Dai Xiao Li Zhang Feng Wang Chenghua Sun Lakshitha Jasin Arachchige;Yongjun Xu;Zhongxu Dai;Xiao Li Zhang;Feng Wang;Chenghua Sun

作者机构：School of Chemical Engineering and Energy TechnologyDongguan University of TechnologyDongguan 523808China Department of Chemistry and Biotechnologyand Centre for Translational Atomaterials.FSETSwinburne University of TechnologyHawthornVictoria 3122Australia Key Laboratory of Inorganic Nonmetallic Crystalline and Energy Conversion Materials.College of Materials and Chemical EngineeringChina Three Gorges UniversityYichang 443002China State Centre for International Cooperation on Designer Low-Carbon&Environmental Materials.School of Materials Science and EngineeringZhengzhou UniversityHenan 450001China 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2021年第77卷第18期

页      面：244-251页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0806[工学-冶金工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0802[工学-机械工程] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：the financial support by Guangdong Innovation Research Team for Higher Education(2017KCXTD030) High-level Talents Project of Dongguan University of Technology(KCYKYQD2017017) Engineering Research Center of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(2016GCZX009)。 

主　　题：Double atom catalyst Graphdiyne NRR First-principles calculation 

摘      要：Ammonia synthesis by electrochemical nitrogen reduction technique is an attractive alternative to traditional Haber-Bosch process.Currently,development of an efficient and effective electrocatalyst is one of the remaining key challenges.In this work,density functional theory(DFT)computations were systematically employed on double transition metal atoms(Fe,Co,Ni,Cu and Mo)anchored Graphdiyne(GDY)for nitrogen reduction reaction(NRR).The Co-Ni heteronuclear complex and Mo-Mo homonuclear complex showed the highest NRR activity while demonstrating synergistic effect of double atomic catalytic sites towards the promising NRR activity.