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《Journal of Electrochemistry》 2018-03
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DFT Study of Water Assisted Hydrogen Dissociation on Gold Nanoparticles

CHEN Jia-li;ZHANG Xia-guang;WU De-yin;TIAN Zhong-qun;Department of Chemistry, College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University;  
The gold nanoparticles(GNPs) show special activity toward hydrogen(H_2) dissociation, comparing with bulk gold. Such activity is significantly affected by the existence of water. To inspect the influence of water on GNPs catalyzed H_2 dissociation, we carried out density functional theory(DFT) calculations along the reaction paths for water clusters(H_2O)_m(m = 1, 2, 3,7) assisted H_2 dissociation on gold clusters(Au_n~δ, n = 3 ~ 5; δ = 0, 1). Our calculated results show that water benefits to the H_2 dissociation. The dissociation mechanism varies with the size of water clusters, from the homolytic cleavage of the H-H bond to the oxidation dissociation mechanism on the small gold clusters. We also suggest that Raman and IR spectroscopies can be used to characterize the products of those two mechanisms.
【Fund】: 国家自然科学基金项目(No.21373172 No.21533006 No.21621091);; 国家科技部(No.2015CB932303);; 固体物理化学国家重点实验室资助
【CateGory Index】: TB383.1;TQ116.2
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