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

Authors

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