Theoretical study of K_(3)Sb/graphene heterostructure for electrochemical nitrogen reduction reaction

作     者：Tianyi Wang Ani Dong Xiaoli Zhang Rosalie KHocking Chenghua Sun Tianyi Wang;Ani Dong;Xiaoli Zhang;Rosalie K.Hocking;Chenghua Sun

作者机构：School of Chemical Engineering and Energy TechnologyDongguan University of TechnologyDongguan 523808China Department of Chemistry and Biotechnology and Centre for Translational AtomaterialsSchool of ScienceSwinburne University of TechnologyHawthornVIC 3122Australia Department of Computer and Information ScienceCity College of Dongguan University of TechnologyDongguan 523419China School of Material Science and EngineeringZhengzhou UniversityZhengzhou 450001China 

出 版 物：《Frontiers of physics》 (物理学前沿（英文版）)

年 卷 期：2022年第17卷第2期

页      面：99-106页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：support by Guangdong Innovation Research Team for Higher Education(No.2017KCXTD030) High-level Talents Project of Dongguan University of Technology(No.KCYKYQD2017017) Research Center of New Energy Materials(No.KCYCXPT2017005) Engineering Research Centre of None-food Biomass Efficient Pyrolysis and Utilization Technology of Guangdong Higher Education Institutes(No.2016GCZX009) 

主　　题：K_(3)Sb/graphene K_(12)Sb_(2)Se_(3) K_(3)Sb nitrogen reduction reaction DFT calculation 

摘      要：Instead of the energy-intensive Haber-Bosch process, electrochemical nitrogen reduction reaction(NRR) is an exciting new carbon neutral technique for ammonia synthesis under ambient conditions. In this work, we investigated K-based electrocatalysts theoretically and demonstrated thatK_(3)Sb/graphene performs excellent activity and inhibits hydrogen evolution on alternating reactionpathway. The first hydrogenation step from N_(2)^(*) to NNH^(*) was found to be the most energetic andlimiting step (0.61 eV). Graphene substrate plays the critical role to promote electronic conductivitybetween K_(3)Sb and dinitrogen.