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论文类型：期刊论文

第一作者：Lv, Qianyuan

通讯作者：Ren, XF (reprint author), Dalian Univ Technol, Sch Ocean Sci & Technol, Panjin 124221, Peoples R China.

合写作者：Ren, Xuefeng,Liu, Lifen,Guan, Weixin,Liu, Anmin

发表时间：2020-03-01

发表刊物：IONICS

收录刊物：SCIE

卷号：26

期号：3

页面范围：1325-1336

ISSN号：0947-7047

关键字：Catalyzes; Fuel cells; Modeling

摘要：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.