DFT Study of Water Assisted Hydrogen Dissociation on Gold Nanoparticles

Authors

Jia-li CHEN, Department of Chemistry,College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;
Xia-guang ZHANG, Department of Chemistry,College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;
De-yin WU, Department of Chemistry,College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;Follow
Zhong-qun TIAN, Department of Chemistry,College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;

Corresponding Author

De-yin WU(dywu@xmu.edu.cn)

Abstract

The gold nanoparticles (GNPs) show special activity toward hydrogen (H₂) dissociation, comparing with bulk gold. Such activity is significantly affected by the existence of water. To inspect the influence of water on GNPs catalyzed H₂ dissociation, we carried out density functional theory (DFT) calculations along the reaction paths for water clusters (H₂O)_m (m = 1, 2, 3, 7) assisted H₂ dissociation on gold clusters (Au_n^δ, n = 3 ~ 5; δ = 0, 1). Our calculated results show that water benefits to the H₂ 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 Raman and IR spectroscopies can be used to characterize the products of those two mechanisms.

Graphical Abstract

Keywords

gold nanoparticles, hydrogen dissociation, water assisted reaction, density functional theory, Raman spectroscopy.

DOI Link

https://doi.org/10.13208/j.electrochem.170918

Publication Date

2018-06-28

Online Available Date

2017-11-06

Revised Date

2017-11-02

Received Date

2017-09-18

Recommended Citation

Jia-li CHEN, Xia-guang ZHANG, De-yin WU, Zhong-qun TIAN. DFT Study of Water Assisted Hydrogen Dissociation on Gold Nanoparticles[J]. Journal of Electrochemistry, 2018 , 24(3): 199-206.
DOI: 10.13208/j.electrochem.170918
Available at: https://jelectrochem.xmu.edu.cn/journal/vol24/iss3/1