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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >A Comparative Study of Hydrogen Spillover on Pd and Pt Decorated MoO3(010) Surfaces from First Principles
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A Comparative Study of Hydrogen Spillover on Pd and Pt Decorated MoO3(010) Surfaces from First Principles

机译：基于第一性原理的Pd和Pt装饰的MoO3（010）表面氢溢出的比较研究

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摘要

Hydrogen chemisorption and diffusion on Pt and Pd decorated MoO3(010) surfaces were examined using periodic density functional methods. The deposition of Pt and Pd on MoO3 was first carefully investigated. The strong metal-support interactions were found to greatly reduce the catalytic activity of Pt and Pd atoms anchored at their most favorable binding sites. On the other hand, the energies and activation barriers along selected diffusion pathways indicate that hydrogen dissociation and diffusion on the supported Pt5 and Pd5 clusters are feasible, whereas Pt clusters exhibit better catalytic activity than Pd clusters. Subsequently, the dissociated hydrogen atoms tend to directly diffuse onto the sublayer oxygen atoms instead of the surface oxygen atoms.
机译：氢在Pt和Pd装饰的MoO3（010）表面上的化学吸附和扩散采用周期性密度泛函方法进行了研究。首先仔细研究了Mot3上Pt和Pd的沉积。发现强的金属-载体相互作用大大降低了锚定在它们最有利的结合位点的Pt和Pd原子的催化活性。另一方面，沿着选定扩散路径的能量和活化势垒表明，氢在负载的Pt5和Pd5团簇上的离解和扩散是可行的，而Pt团簇比Pd团簇具有更好的催化活性。随后，离解的氢原子趋向于直接扩散到亚层氧原子上而不是表面氧原子上。

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