E3S Web Conf.
Volume 267, 20217th International Conference on Energy Science and Chemical Engineering (ICESCE 2021)
|Number of page(s)||4|
|Section||Environmental Chemistry Research and Chemical Preparation Process|
|Published online||04 June 2021|
The anode oxidation reaction in fuel cell: A DFT study
1 Fujian Yanan Power Company Limited, Fujian Fuan Mindong Yanan Electrical Machine Company Limited, Ningde, Fujian 352100, China
2 Fujian Province University Key Laboratory of Green Energy and Environment Catalysis, College of Chemistry and Materials, Ningde Normal University, Ningde, Fujian 352100, China
3 College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400030, China
* Corresponding author: email@example.com
Although fuel cell (FC) has been regarded as promising “green” power generator, the Pt-based catalysts in the FC hampered their further development for its high cost and scarcity. Direct methanol fuel cell (DMFC) as another kind of proton exchange membrane fuel cell (PEMFC) has been manifested that Pd also performs a certain activity for methanol oxidation reaction (MOR). To better know the mechanism of MOR, we present a DFT study on the first step reaction of MOR on the Pd(111). The results show that methanol prefers to physically adsorb on the Pd(111) through oxygen atom, while the dehydrogenated hydrogen atoms can adsorb either on face-cantered cubic (FCC) or hexagonal close packed (HCP) sites. The intermediate products will form a much stronger interaction with the Pd(111) since they contain more unsaturated bonds. The energy barrier of O-H bond scission is most favourable, while the C-O bond is unfavourable in the first step of MOR.
© The Authors, published by EDP Sciences, 2021
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