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Effect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2C
ACS Omega ( IF 3.7 ) Pub Date : 2017-11-15 00:00:00 , DOI: 10.1021/acsomega.7b01044 Merve Demirtas 1 , Hande Ustunel 1 , Daniele Toffoli 2
ACS Omega ( IF 3.7 ) Pub Date : 2017-11-15 00:00:00 , DOI: 10.1021/acsomega.7b01044 Merve Demirtas 1 , Hande Ustunel 1 , Daniele Toffoli 2
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Transition metal carbides are versatile materials for diverse industrial applications including catalysis, where their relatively low cost is very attractive. In this work, we present a rather extensive density functional theory study on the energetics of adsorption of a selection of atomic and molecular species on two Mo terminations of the CdI2 antitype phase of Mo2C. Moreover, the coadsorption of CO in the presence of preadsorbed metal atoms and its dissociative adsorption in the absence and presence of preadsorbed Pt and K were investigated. By using CO as a probe to understand the structural/electronic effects of the preadsorption of the metal atoms on the Mo2C(001) surface, we showed that K further enhances CO adsorption/activation on the surface, in contrast to the precious metals considered. Moreover, it was observed that the presence of both Pt and K stabilizes the transition state for the C–O bond dissociation, lowering the activation barrier for the dissociation of the C–O bond by about 0.3 and 0.4 eV, respectively.
中文翻译：
铂，金和钾添加剂对CdI 2-抗型Mo 2 C表面化学的影响
过渡金属碳化物是适用于多种工业应用（包括催化）的通用材料，其相对较低的成本非常有吸引力。在这项工作中，我们提出了一个相当广泛的密度泛函理论研究，涉及在Mo 2 C的CdI 2反型相的两个Mo末端上，选择的原子和分子种类的吸附能。研究了在不存在和存在Pt和K的情况下预吸附金属原子的分解及其离解吸附。通过使用CO作为探针来了解金属原子在Mo 2上预吸附的结构/电子效应在C（001）表面上，我们发现，与所考虑的贵金属相比，K进一步增强了CO在表面上的吸附/活化。此外，观察到Pt和K的存在稳定了C-O键解离的过渡态，分别使C-O键解离的激活势垒降低了约0.3 eV和0.4 eV。
更新日期：2017-11-15
中文翻译：
铂，金和钾添加剂对CdI 2-抗型Mo 2 C表面化学的影响
过渡金属碳化物是适用于多种工业应用（包括催化）的通用材料，其相对较低的成本非常有吸引力。在这项工作中，我们提出了一个相当广泛的密度泛函理论研究，涉及在Mo 2 C的CdI 2反型相的两个Mo末端上，选择的原子和分子种类的吸附能。研究了在不存在和存在Pt和K的情况下预吸附金属原子的分解及其离解吸附。通过使用CO作为探针来了解金属原子在Mo 2上预吸附的结构/电子效应在C（001）表面上，我们发现，与所考虑的贵金属相比，K进一步增强了CO在表面上的吸附/活化。此外，观察到Pt和K的存在稳定了C-O键解离的过渡态，分别使C-O键解离的激活势垒降低了约0.3 eV和0.4 eV。
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