Promotion effects of Ni-doping on H2S removal and ZnO initial sulfuration over ZnO nanowire by first-principle study

•Ni dopant facilitates the dissociative adsorption of H2S on ZnO.•H2O formation in H2S removal process is significantly promoted on Ni-doped ZnO.•SH at Ni site directly serve as hydrogen source for OH hydrogenation to form H2O.•Surface s atom nearby Ni more easily penetrates toward inner Ov sites of ZnO bulk.