Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces,The Journal of Physical Chemistry C

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Theoretical Investigations of (Oxidative) Dehydrogenation of Propane to Propylene over Palladium Surfaces
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2020-01-22 , DOI: 10.1021/acs.jpcc.9b11424
Eduard Araujo-Lopez ₁ , Lennart Joos ₂ , Bart D. Vandegehuchte ₂ , Dmitry I. Sharapa ₁ , Felix Studt _{1,

3}

Affiliation

Herein, we present density functional theory calculations of the (oxidative) dehydrogenation of propane on Pd(111) and Pd(211) surfaces. We find that, independently of the surfaces and the intermediate product (1-propyl or 2-propyl), O-assisted dehydrogenation of propane is always less favorable than the direct or OH-assisted hydrogen abstraction. Additionally, we show that the transition state energies of the (oxidative) dehydrogenation of propane on Pd surfaces scale with the final state energies and are similar to trends observed for methane activation. This work is a first and essential step to understand the role of surface oxygen species and the mechanism of (O)DHP on Pd-based catalysts.

中文翻译：

钯表面上丙烷（氧化）脱氢为丙烯的理论研究

在这里，我们提出了在Pd（111）和Pd（211）表面上丙烷（氧化）脱氢的密度泛函理论计算。我们发现，与表面和中间产物（1-丙基或2-丙基）无关，丙烷的O辅助脱氢总是比直接或OH辅助的氢提取不利。此外，我们显示了丙烷在Pd表面上的（氧化）脱氢的过渡态能与最终态能成比例，并且与甲烷活化的趋势相似。这项工作是了解表面氧物种的作用以及（O）DHP在Pd基催化剂上的机理的第一步，也是必不可少的步骤。

更新日期：2020-01-23

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