Journal
CHEMICAL PHYSICS LETTERS
Volume 751, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.137509
Keywords
DFT; Pd-Cu(111); Formic acid; Oxidation mechanism
Funding
- National Natural Science Foundation of China [21706203]
- China Postdoctoral Science Foundation [2019 M660258]
- Natural Science Basic Research Plan in Shaanxi Province of China [2017JQ2030]
- Fundamental Research Funds for the Central Universities [xjj2018035]
- Shaanxi Coal Chemical Industry Technology Research Institute Co. Ltd.
- Joint Laboratory of Xi'an Jiaotong Univ.
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DFT calculations are employed to study the formic acid oxidation mechanism on the Pd-Cu(1 1 1) surface and explore the effect of the doped-Pd atoms on the catalytic selectivity. Compared with that on Cu(1 1 1), it is indicated that the doped-Pd atoms alter the adsorption intensity of intermediates with the d-band center change of the bimetallic surface. About formic acid oxidation, the C-H bond cleavage in HCOOH is prior to the H-O and C-O bond cleavage. The competing formation of CO2 and CO is identified on the Pd-Cu(1 1 1) surface. The doped Pd atoms change the reaction pathways and enhance the selectivity of CO2.
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