A first principles study of CO2 adsorption on α-SiO2(001) surfaces

文献情報

出版日 2015-07-01

DOI 10.1039/C5CP02279G

インパクトファクター 3.676

著者

Oleksandr I. Malyi, Priyadarshini Thiyam, Mathias Boström

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要旨

In this work, using first principles calculations, an analysis of CO2 interaction with cleaved and reconstructed α-SiO2(001) surfaces was performed. We showed that CO2 could strongly interact with a cleaved surface forming CO3-like configurations. Here, the binding energy per CO2 molecule depends strongly on CO2 surface coverage and can reach −2.35 eV. Despite this, even with CO2 molecules, the cleaved surface has a substantially higher surface energy than that of the reoptimized “dense” surface. This observation is also consistent with molecular dynamics simulations. Because of this, for thermodynamically stable system, the interaction of CO2 molecules with a α-SiO2(001) surface should be treated as the physisorption of CO2 molecules on the reoptimized “dense” surface with the binding energy varying from −0.26 eV for single CO2 molecule adsorption to −0.32 eV per molecule for monolayer coverage.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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