Electronic Modulation between Tungsten Nitride and Cobalt Dopants for Enhanced Hydrogen Evolution Reaction at a Wide Range of pH,ChemCatChem

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Electronic Modulation between Tungsten Nitride and Cobalt Dopants for Enhanced Hydrogen Evolution Reaction at a Wide Range of pH
ChemCatChem ( IF 3.8 ) Pub Date : 2020-03-23 , DOI: 10.1002/cctc.202000391
Zhizhong Liu ₁ , Xuming Zhang ₁ , Hao Song _{1,

2} , Yixuan Yang ₁ , Yang Zheng ₁ , Biao Gao _{1,

2} , Jijiang Fu ₁ , Paul K. Chu ₂ , Kaifu Huo ₁

Affiliation

Transition metal nitrides with Pt‐like chemical properties are important electrocatalysts and tungsten nitride (WN) is a good hydrodenitrogenation and hydrodesulfurization catalyst but its catalytic activity for hydrogen evolution reaction (HER) is poor because of the unfavourable d‐band electronic structure resulting in strong interactions with adsorbed hydrogen. Herein, Co doped WN nanowire arrays grown on carbon cloth are reported and the result shows that Co dopants not only act as active sites, but also increase activity of W sites by downshifting the position of d‐band centre of W sites as a result of the electron transfer from W to Co. Density‐functional theory (DFT) and density of states (DOS) calculations confirm that the enhanced HER performance is attributed to the modulation of the d‐band center of W and introduced Co dopants both consequently facilitating the HER process. The results on electronic modulation provide insights into the design of electrocatalysts with high activity.

中文翻译：

氮化钨和钴掺杂剂之间的电子调制，可在较宽的pH范围内增强氢的释放反应

具有类似Pt的化学性质的过渡金属氮化物是重要的电催化剂，而氮化钨（WN）是良好的加氢脱氮和加氢脱硫催化剂，但由于不利的d带电子结构，导致氢析出反应（HER）不利，因此其对氢析出反应（HER）的催化活性较差。与吸附的氢相互作用。本文报道了在碳布上生长的Co掺杂的WN纳米线阵列，结果表明Co掺杂物不仅充当了活性位点，而且还由于降低了W位点的d波段中心位置而增加了W位点的活性。电子从W转移到Co 密度泛函理论（DFT）和状态密度（DOS）计算证实，增强的HER性能归因于W的d波段中心的调制，并且引入了Co掺杂剂，从而都促进了HER工艺。电子调制的结果为高活性电催化剂的设计提供了见识。

更新日期：2020-03-23

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