磷化物
塔菲尔方程
材料科学
电解质
镍
电催化剂
密度泛函理论
掺杂剂
无机化学
过渡金属
催化作用
钴
化学工程
兴奋剂
化学
物理化学
电极
电化学
冶金
计算化学
光电子学
工程类
生物化学
作者
Long Zhang,Yuyang Qi,Lan Sun,Guanjun Chen,Luxue Wang,Mingshuo Zhang,Dejun Zeng,Yongnan Chen,Xingang Wang,Kewei Xu,Fei Ma
标识
DOI:10.1016/j.apsusc.2020.145715
摘要
Ternary nickel cobalt phosphide (NiCoP) is believed to be a promising water-splitting electrocatalyst owing to the synergistic effect between different transition metals. Herein, nitrogen doping NiCoP (N-NiCoP) nanowire arrays on carbon fiber paper skeleton (CFP) are synthesized by a facile hydrothermal reaction and subsequent phosphorization-nigtrogenization method. Structural characterizations and density functional theory (DFT) calculations demonstrate that N dopant prefer to replace O defects rather than P atoms in NiCoP lattice. It is illustrated that the Gibbs free energy of H (ΔGH*) in Ni-Co bridge sites is lowered from −0.35 eV of NiCoP to −0.26 eV of N-NiCoP by 25.7%, moreover, the increased d-orbital electronic density of Co and Ni promotes the charge transfer of hydrogen evolution reaction (HER). Consequently, the HER performance of N-NiCoP is substantially enhanced as compared to NiCoP. For N-NiCoP, the overpotentials to reach a current density of 100 mA·cm−2 are 149 and 162.5 mV in 0.5 M H2SO4 and 1 M KOH, respectively, and their Tafel slopes are 40.1 and 59.8 mV·dec−1, respectively. N doping offers an effective and promising route for improved HER performance of NiCoP catalyst in acid and alkaline electrolytes.
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