Accelerating water dissociation kinetics on Ni3S2 nanosheets by P-induced electronic modulation

作者: Hongye Qin , Biao Zhang , Yaping Pan , Xixi Wang , Lechen Diao

DOI: 10.1016/J.JCAT.2019.11.018

关键词:

摘要: Abstract Developing efficient and low-cost electrocatalysts for hydrogen evolution reaction (HER) is important in clean energy systems. Non-noble transition metals are the most promising candidates replacement of conventional Pt group catalysts HER. However, non-noble show poor HER activity due to intrinsic electronic structures. Herein, P atoms doped Ni3S2 (P-doped Ni3S2) nanosheets array grown on Ni foam has been successfully synthesized further applied as alkaline media. P-doped shows higher catalytic compared with pristine Ni3S2, which affords current densities 10 mA cm−2 at an overpotential 139 mV long-term stability over 110 h. Density functional theory (DFT) calculations reveal that introduction modify structure enhance electrical conductivity, optimize Gibbs free-energy (ΔGH*) change water adsorption (ΔGH2O*), reduce barrier dissociation (ΔGH*), (ΔGH2O*) dissociation. Remarkably, integral a crystal orbital Hamilton population (ICOHP) gives access contribution atom or chemical bond distribution one-particle bonding within transistion state reveals reduced essence barrier.

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