A computational study of carbon dioxide adsorption on solid boron

Sun, Qiao, Wang, Meng, Li, Zhen, Du, Aijun and Searles, Debra J. (2014) A computational study of carbon dioxide adsorption on solid boron. Physical Chemistry Chemical Physics, 16 25: 12695-12702. doi:10.1039/c4cp00044g

Author Sun, Qiao
Wang, Meng
Li, Zhen
Du, Aijun
Searles, Debra J.
Title A computational study of carbon dioxide adsorption on solid boron
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2014-07-07
Year available 2014
Sub-type Article (original research)
DOI 10.1039/c4cp00044g
Volume 16
Issue 25
Start page 12695
End page 12702
Total pages 8
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry Publications
Language eng
Formatted 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.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

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