标题：W supported on g-CN manifests high activity and selectivity for N-2 electroreduction to NH3
作者：Wang, Shuhua; Wei, Wei; Lv, Xingshuai; Huang, Baibiao; Dai, Ying
通讯作者：Wei, Wei;Wei, W;Dai, Y
作者机构：[Wang, Shuhua; Wei, Wei; Lv, Xingshuai; Huang, Baibiao; Dai, Ying] Shandong Univ, State Key Lab Crystal Mat, Sch Phys, Jinan 250100, Peoples R China.
会议名称：10th International Conference on Materials for Advanced Technologies (ICMAT) - Symposium P on Advanced Inorganic Materials and Thin Film Technology for Solar Energy Harvesting and Electronic Application
会议日期：JUN 23-28, 2019
来源：JOURNAL OF MATERIALS CHEMISTRY A
摘要：In comparison to the conventional Haber-Bosch (H-B) process, electrochemical N-2 fixation is a more promising approach for NH3 production due to its environmentally-friendly process and feasibility under ambient conditions. In this work, by means of first-principles calculations, a series of transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Mo and W) supported on a new kind of graphitic carbon nitride (g-CN) were evaluated for N-2 fixation. The results indicate that the thermally and dynamically stable W/g-CN could be a promising candidate for the N-2 reduction reaction (NRR) with high catalytic activity, with the onset potential being only 0.34 V. In addition, W/g-CN shows high selectivity to the NRR with the effective suppression of the hydrogen evolution reaction (HER), with the Faradaic efficiency (FE) being 100%. It can be highlighted from this work that the metal-support interaction, which alters the local geometric and electronic features, is determinative for the NRR performance, thus providing prospects for the design of effective NRR catalysts.