Effect of Pt cluster size on CO2 adsorption and activation on (110) and (100) γ-alumina surfaces: insights from DFT using a periodic boundary approach

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作者：
Niko Prasetyo
Hanan Rizal Wicaksono
机构：
[1] Universitas Gadjah Mada,Department of Chemistry, Faculty of Mathematics and Natural Sciences
来源：
Journal of Molecular Modeling | 2022年 / 28卷
关键词：
CO; DFT; γ-Alumina; Pt cluster; Adsorption and activation of CO;
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摘要：
We performed a structural investigation on the adsorption and activation of CO2 molecules on different sized Pt clusters to study the effect of Pt cluster size on CO2 adsorption. Several Ptx clusters (x = 1–5 and 13) were analyzed to represent metal dispersion on surfaces and nanoscale metal clusters. For (110) γ-alumina surfaces, the Pt2 cluster site was the most stable. In addition, the Pt3 cluster site was the most stable for CO2 adsorption on Pt/Al2O3. Charge transfer from Pt clusters to CO2 was critical for CO2 activation.
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