Surface NiFe-LDHs催化氧气析出.PDFVIP

Journal of Advances in Physical Chemistry 物理化学进展, 2017, 6(2), 75-83 Published Online May 2017 in Hans. /journal/japc /10.12677/japc.2017.62010 Density Functional Theory Investigation of Oxygen Evolution Reaction on the NiFe-LDHs (100) Surface Yang Tian, Yongmin Bi, Bangchang Qin, Yaping Li* Beijing University of Chemical Technology, Beijing th th th Received: Apr. 28 , 2017; accepted: May 13 , 2017; published: May 16 , 2017 Abstract In the work, First principles periodic Density functional theory (DFT) calculations were used to investigate the electrochemical oxygen evolution reaction (OER) on NiFe layered double hydrox- ide, NiFe-LDHs (100) surface were exposed different metals, Fe and Ni as the sites of catalytic reaction respectively. The Gibbs free energy of each elementary reaction was calculated and the overpotential of different metals was deduced. When Fe atoms as the OER catalytic sites, the overpotential is 0.703 eV, when Ni atoms as OER catalytic sites, the overpotential is 0.985 eV. By comparing the value of overpotential, catalytic reaction is easier to achieve when the overpoten- tial is 0.703 eV. According to the density of state, it can be concluded that the electron conductivity of Fe is stronger, so the effect of Fe atoms as the OER catalytic activity site is better than Ni atoms. Keywords LDHs, Oxygen Evolution Reaction, Density Functional Theory NiFe-LDHs催化氧气析出反应的 密度泛函理论研究 田 阳，毕永民，秦邦昌，李亚平* 北京化工大学，北京 收稿日期：2017年4月28 日；录用日期：2017年5月13 日；发布日期：2017年5月16 日 *通讯作者。 文章引用: 田阳, 毕永民, 秦邦昌, 李亚平. NiFe-LDHs 催化氧气析出反应的密度泛函理论研究[J]. 物理化学进展, 2017, 6(2): 75-83. /10.12677/japc.2017.62010 田阳 等