A computational study of carbon dioxide adsorption on solid boron

Sun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun, & Searles, Debra J. (2014) A computational study of carbon dioxide adsorption on solid boron. Physical Chemistry Chemical Physics, 16, pp. 12695-12702.

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Abstract

Capturing and sequestering carbon dioxide (CO2) can provide a route to partial mitigation of climate change associated with anthropogenic CO2 emissions. Here we report a comprehensive theoretical study of CO2 adsorption on two phases of boron, α-B12 and γ-B28. The theoretical results demonstrate that the electron deficient boron materials, such as α-B12 and γ-B28, can bond strongly with CO2 due to Lewis acid-base interactions because the electron density is higher on their surfaces. In order to evaluate the capacity of these boron materials for CO2 capture, we also performed calculations with various degrees of CO2 coverage. The computational results indicate CO2 capture on the boron phases is a kinetically and thermodynamically feasible process, and therefore from this perspective these boron materials are predicted to be good candidates for CO2 capture.

Impact and interest:

11 citations in Scopus
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12 citations in Web of Science®

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ID Code: 67917
Item Type: Journal Article
Refereed: Yes
DOI: 10.1039/C4CP00044G
ISSN: 1463-9084
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2014 The Royal Society of Chemistry
Deposited On: 02 Mar 2014 23:28
Last Modified: 10 Sep 2014 23:55

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