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

Literature Information

Publication Date 2015-07-01
DOI 10.1039/C5CP02279G
Impact Factor 3.676
Authors

Oleksandr I. Malyi, Priyadarshini Thiyam, Mathias Boström


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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