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本文提出以合金形成能、Pt表面偏析能和氧原子吸附能作为依据筛选具有高活性和高稳定性的表面富Pt氧还原合金催化剂.利用DFT计算对Pt与各种过渡金属形成的合金的热力学、表面化学和电子性质进行了系统研究,在此基础上预测Pt-V、Pt-Fe、Pt-Co、Pt-Ni、Pt-Cu、Pt-Zn、Pt-Mo和Pt-W等合金可能具有好的氧还原催化活性和稳定性.所预期的大部分催化剂已有文献研究结果支持.另外,Pt-Zn和Pt-Mo体系目前报道尚不多,值得进一步细致研究.
In this paper, surface-rich Pt-rich oxygen reduction catalysts with high activity and high stability were selected based on the energy of formation of alloy, the segregation energy of Pt surface and the adsorption energy of oxygen atoms. The thermodynamics of Pt-based alloys with various transition metals , Surface chemical and electronic properties of the Pt-V, Pt-V, Pt-Co, Pt-Ni, Pt-Cu, Pt-Zn, Pt-Mo and Pt- Which has good catalytic activity and stability of oxygen reduction.Most of the catalysts expected have been supported by the literature.Furthermore, Pt-Zn and Pt-Mo systems are not reported until now and deserve further study.