The effect of O vacancy on the adsorption of CO₂ on Cu₂O(111)

Authors

Karlo Colina Estolloso ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Allan Abraham Padama ⋅ PH Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

Using density functional theory based calculations, the interaction of CO₂ and Cu₂O (111) surface is analyzed by determining the most stable adsorption configuration of CO₂ on the surfaces. An oxygen vacancy in the lower layer is introduced to investigate the effect of a defect toward CO₂ adsorption. This vacancy caused the coordinately unsaturated Cu (Cu_CUS) atom to sink and interact with the Cu atoms below it as depicted by the charge difference distribution. This movement caused the adsorption of CO₂ to weaken as there are fewer charges available around the Cu_CUS atom in the O-vacant Cu₂O (111).

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Issue

2017: Proceedings of the 35th Samahang Pisika ng Pilipinas Physics Conference

Article ID

SPP-2017-2B-07

Section

Computational Physics and Simulations

Published

2017-06-07

How to Cite

[1]

KC Estolloso and AA Padama, The effect of O vacancy on the adsorption of CO2 on Cu2O(111), Proceedings of the Samahang Pisika ng Pilipinas 35, SPP-2017-2B-07 (2017). URL: https://proceedings.spp-online.org/article/view/SPP-2017-2B-07.