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首页> 外文期刊>RSC Advances >Insight into the adsorption of a liquid organic hydrogen carrier, perhydro-i-dibenzyltoluene (i = m, o, p), on Pt, Pd and PtPd planar surfaces
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Insight into the adsorption of a liquid organic hydrogen carrier, perhydro-i-dibenzyltoluene (i = m, o, p), on Pt, Pd and PtPd planar surfaces

机译：深入了解液态有机氢载体全氢-1-二苄基甲苯（i = m，o，p）在Pt，Pd和PtPd平面上的吸附

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摘要

Liquid organic hydrogen carriers (LOHCs) are considered to be safe and efficient hydrogen storage media with high hydrogen storage capacities. Adsorption of the LOHC perhydro- i -dibenzyltoluene ( i = meta ( m ), ortho ( o ), para ( p )) isomers on (100), (110) and (111) planar surfaces of Pd, Pt and a 50?:?50 PtPd alloy were investigated, using density functional theory with van der Waals corrections. The calculated heats of formation of the isomers indicated that all the isomers considered were energetically stable. Surface selectivity to isomer adsorption was investigated, using isomer adsorption preference and energies. The (110) surface was found to be highly preferred by the different isomers, compared with both the (100) and the (111) surfaces. Among the isomers, isomer–surface attachment occurred most often in the case of perhydro- m -dibenzyltoluene and perhydro- o -dibenzyltoluene adsorption. The LOHC isomer adsorption on different surfaces was found to be spontaneous, energetically stable and exothermic, with high isomer adsorption preference for Pt and PtPd surfaces, compared with Pd surfaces. This indicates the ease of loading of the LOHC on Pt and PtPd surfaces, for subsequent dehydrogenation.
机译：液态有机氢载体（LOHC）被认为是具有高氢存储容量的安全，高效的氢存储介质。在Pd，Pt和50？上的（100），（110）和（111）平面上吸附LOHC全氢-1-二苄基甲苯（i =间位（m），邻位（o），对位（p））异构体。使用密度泛函理论和范德华校正对50 PtPd合金进行了研究。计算的异构体形成热表明，所考虑的所有异构体在能量上都是稳定的。利用异构体的吸附偏好和能量研究了其对异构体吸附的表面选择性。发现与（100）和（111）表面相比，（110）表面被不同的异构体高度优选。在异构体中，异构体与表面的附着最常发生在全氢间-二苄基甲苯和全氢邻-二苄基甲苯吸附的情况下。发现在不同表面上的LOHC异构体吸附是自发的，能量稳定且放热的，与Pd表面相比，Pt和PtPd表面具有更高的异构体吸附偏好。这表明将LOHC负载在Pt和PtPd表面上，便于后续脱氢。

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