CO Oxidation over Strained Pt(100) Surface: A DFT Study
CO Oxidation over Strained Pt(100) Surface: A DFT Study
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应变 Pt(100) 表面上的 CO 氧化：DFT 研究
DOI：
10.1021/acs.jpcc.5b04511
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发表时间：
2015-07-09
影响因子：
3.7
通讯作者：
Yang, Shengchun
中科院分区：
文献类型：
--
作者：
Liu, Fuzhu;Wu, Chao;Yang, Shengchun
用周期密度泛函理论（DFT）研究了CO在应变Pt（100）表面上的氧化反应.与全局属性的统一响应不同（例如，d-带中心）到应变，吸附的局部性质导致复杂的位点依赖性和吸附物依赖性响应，使通常认为的“张力加强结合”的说法无效。此外，反应能量学对应变的复杂响应需要直接研究应变下的反应，而不是外推应变下单个吸附物或无应变表面上的反应能量学的已知行为。我们发现，拉伸应变降低了CO在Pt（100）表面氧化的反应势垒。本工作为利用应变改善Pt催化剂的抗CO中毒性能提供了理论依据。
The oxidation of CO on strained Pt(100) surface was studied using periodic density functional theory (DFT). Unlike the uniform response of global properties (e.g., d-band center) to strain, the localized nature of adsorption leads to complex site-dependent and adsorbate-dependent responses, invalidating the generally believed statement of “tension strengthens binding”. Moreover, the complex responses of reaction energetics to strain require direct study of the reaction under strain rather than extrapolating the known behaviors of individual adsorbates under strain or reaction energetics on unstrained surfaces. We show that the tensile strain lowers the reaction barrier of CO oxidation over the Pt(100) surface. This work provides a theoretical basis of utilizing strain to improve the Pt catalysts with a higher tolerance toward CO poisoning.