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CO tolerance of a Pt3Sn(111) catalyst in ethanol decomposition

机译：乙醇分解中PT3SN（111）催化剂的CO耐受性

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摘要

CO tolerance is one of the crucial factors to protect catalysts against inactivation during ethanol decomposition processes. Herein, the intrinsic essence of CO tolerance and the effect of the alloying element Sn in Pt3Sn.111) are investigated by combining periodic density functional theory (DFT) and microkinetic modelling. It is found that the most competitive route to CO proceeds via CH3CH2OH. CH3CH2O -> CH3CHO -> CH3CO -> CH2CO -> CH2 + CO. Resulting from the decomposition of easily-oxidized CH3CO and hard-forming but readily-desorbed CH2CO, and the less competitive C-C bond scission occurring before C-alpha-H, C-beta-H, and O-H bond scission, the formation of CO is not facile on Pt3Sn.111). The alloying element Sn plays "bifunctional" and "ligand effect" roles to effectively strengthen O-end species adsorption, adjust the alloy electronic structures and weaken the Pt-CO bonds, thus facilitating CO elimination from Pt3Sn.111). Microkinetic modelling confirms the substantially high CO tolerance of Pt3Sn, and easy desorption of the most abundant species such as CH2CO and CH2 from the surface above room temperature. This theoretical work sheds new light on the CO tolerance of Pt3Sn.111) in ethanol decomposition and provides a fresh perspective on understanding the effect of alloying elements.
机译：CO耐受性是保护催化剂免受乙醇分解过程中灭活的关键因素之一。在本文中，通过结合周期性密度功能理论（DFT）和微动力模型来研究CO耐受性的内在本质和合金元素SN的效果。111）。发现CO的最具竞争力的路线是通过CH3CH2OH进行的。 CH3CH2O-> CH3CHO-> CH3CO-> CH2CO-> CH2CO-> CH2 + CO。由易于氧化的CH3CO的分解和硬化但易于吸收的CH2CO产生，以及在C-Alpha-H之前发生的竞争性C-C键分割较少，竞争性较低c-beta-h和O-H键分裂，CO的形成在PT3SN.111上不容易。合金元件SN扮演“双功能”和“配体效应”角色，可有效增强O-End物种的吸附，调整合金电子结构并削弱PT-CO键，从而促进PT3SN.111的CO消除。微动力学建模证实了PT3SN的高度耐受性，并易于解吸最丰富的物种，例如CH2CO和CH2从室温高于室温的表面。这项理论工作为乙醇分解中的PT3SN.111的CO耐受性提供了新的启示，并为理解合金元素的效果提供了新的视角。

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