pp 1–12 | Cite as

Theoretical investigation of methanol oxidation on Pt and PtNi catalysts

  • Qianyuan Lv
  • Xuefeng RenEmail author
  • Lifen Liu
  • Weixin Guan
  • Anmin Liu
Original Paper


DFT calculations were employed to study the catalytic oxidation pathways of methanol on Pt(111), Pt(200), Pt(220), and Pt(311) surface and PtNi surface by introducing Ni to four Pt crystal planes. The pathway CH3OH-CH2OH-CHOH-COH-CO-COOH-CO2 was designed as a basic oxidation route in acid medium. All the geometry configurations and reaction energies of reactant, intermediates and product were optimized as research models and analyzed. It is found that the Pt(111) crystal plane and Pt(311) crystal plane prefer to oxidize the methanol among four pure Pt crystal planes. The Pt(111)-1,2,3Ni-4Pt presented the lowest energy barrier, which was proved to be an optimal catalyst for Ni-doped Pt among Pt crystal planes. The present study can provide a new insight into modeling oxidation reaction pathways for methanol on Pt and PtNi surface and give guidance to achieve the ultimate goal of the designing Pt-based alloy catalysts and guiding the experiments for methanol oxidation.


Catalyzes Fuel cells Modeling 


Funding information

This study was financially supported by the National Natural Science Foundation of China (21908017 and 21902021), the Fundamental Research Funds for the Central Universities (DUT18LK21 and DUT18LK15), the Natural Science Foundation of Liaoning Province (20180510020), and Supercomputing Center of Dalian University of Technology.

Supplementary material

11581_2019_3280_MOESM1_ESM.pdf (726 kb)
ESM 1 (PDF 726 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • Qianyuan Lv
    • 1
  • Xuefeng Ren
    • 1
    Email author
  • Lifen Liu
    • 1
  • Weixin Guan
    • 2
  • Anmin Liu
    • 2
  1. 1.School of Ocean Science and TechnologyDalian University of TechnologyPanjinChina
  2. 2.State Key Laboratory of Fine Chemicals, School of Chemical EngineeringDalian University of TechnologyPanjinChina

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