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首页> 外文期刊>The Journal of Chemical Physics >High CO tolerance of Pt/Ru nanocatalyst: Insight from first principlescalculations
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High CO tolerance of Pt/Ru nanocatalyst: Insight from first principlescalculations

机译：Pt / Ru纳米催化剂的高CO耐受性：第一原理计算的启示

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摘要

Density functional theory based calculations of the energetics of adsorption and diffusion of CO onPt islets and on the Ru(0001) substrate show that the CO has the lowest adsorption energy at thecenter of the islet and its bonding increases as it moves to the edge of the island and further onto thesubstrate. Activation energy barriers for CO diffusion from the islet to the Ru surface are found tobe lower than 0.3 eV making the process feasible and leading to the conclusion that this hydrogenoxidation catalyst is CO tolerant because of the spillover of CO from active Pt sites to the Rusubstrate. The rate of CO oxidation by OH is found to be substantially enhanced when the formeris adsorbed on the edge of Pt islands and the latter on nearby Ru sites.
机译：基于密度泛函理论的CO在Pt岛上和Ru（0001）衬底上的吸附和扩散能的计算表明，CO在岛的中心处具有最低的吸附能，并且其键结随着向边缘移动而增加。岛并进一步到达基板上。发现CO从胰岛扩散到Ru表面的活化能垒低于0.3 eV，这使该工艺可行，并得出结论，由于CO从活性Pt部位向Ru底物的溢出，该氢氧化催化剂具有CO耐受性。当前者吸附在Pt岛的边缘而后者吸附在附近的Ru位置时，发现OH氧化CO的速率大大提高。

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