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Comparison of catalytic activity between Au(110) and Au(111) for the electro-oxidation of methanol and formic acid: Experiment and density functional theory calculation.

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Title: Comparison of catalytic activity between Au(110) and Au(111) for the electro-oxidation of methanol and formic acid: Experiment and density functional theory calculation.
Authors: Shen, Kechang1, Jia, Cungui1, Cao, Boxuan1, Xu, Hui1, Wang, Jin1, Zhang, Laichang2, Kim, Kibuem3, Wang, Weimin1 weiminw@sdu.edu.cn
Source: Electrochimica Acta. Dec2017, Vol. 256, p129-138. 10p.
Subjects: Catalytic activity, Gold nanoparticles, Electrolytic oxidation, Oxidation of methanol, Oxidation of formic acid, Density functional theory
Abstract: The catalytic activities of Au(110) and Au(111) electrodes for the electro-oxidation of methanol (CH 3 OH) and formic acid (HCOOH) are compared by the cyclic voltammetry (CV) and density functional theory (DFT) calculations. The experimental results show that the Au(111) electrode exhibits a higher catalytic activity than Au(110) electrode for two tested electrolytes. The difference of oxide film formed on two electrode surfaces is indicated by the charge transfer rate constant ( k s ). The DFT calculated hybridization degree of Au 5d and O 2p electrons and amount of adsorption site of OH − anion give support to a higher catalytic activity of Au(111) electrode. The DFT calculated adsorption energy of OH − anion ( ε ads ) explains the different oxide amounts on two electrodes. These results suggest that the oxide formed on Au surface in CH 3 OH solution plays a different role in the electro-oxidation from that in HCOOH solution. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:The catalytic activities of Au(110) and Au(111) electrodes for the electro-oxidation of methanol (CH 3 OH) and formic acid (HCOOH) are compared by the cyclic voltammetry (CV) and density functional theory (DFT) calculations. The experimental results show that the Au(111) electrode exhibits a higher catalytic activity than Au(110) electrode for two tested electrolytes. The difference of oxide film formed on two electrode surfaces is indicated by the charge transfer rate constant ( k s ). The DFT calculated hybridization degree of Au 5d and O 2p electrons and amount of adsorption site of OH − anion give support to a higher catalytic activity of Au(111) electrode. The DFT calculated adsorption energy of OH − anion ( ε ads ) explains the different oxide amounts on two electrodes. These results suggest that the oxide formed on Au surface in CH 3 OH solution plays a different role in the electro-oxidation from that in HCOOH solution. [ABSTRACT FROM AUTHOR]
ISSN:00134686
DOI:10.1016/j.electacta.2017.10.026