A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

Jiao, Yan, Du, Aijun, Zhu, Zhonghua, Rudolph, Victor, Lu, Gao Qing (Max) and Smith, Sean C. (2011). A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy. In: Can Li and Hong He, The 6th International Conference on Environmental Catalysis (6th ICEC). 6th International Conference on Environmental Catalysis (ICEC6 2010), Beijing, China, (271-275). 12-15 September 2010.

Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials)
Name Description MIMEType Size Downloads

Author Jiao, Yan
Du, Aijun
Zhu, Zhonghua
Rudolph, Victor
Lu, Gao Qing (Max)
Smith, Sean C.
Title of paper A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy
Formatted title A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy
Conference name 6th International Conference on Environmental Catalysis (ICEC6 2010)
Conference location Beijing, China
Conference dates 12-15 September 2010
Proceedings title The 6th International Conference on Environmental Catalysis (6th ICEC)   Check publisher's open access policy
Journal name Catalysis Today   Check publisher's open access policy
Place of Publication Amsterdam, Netherlands
Publisher Elsevier
Publication Year 2011
Year available 2010
Sub-type Fully published paper
DOI 10.1016/j.cattod.2011.02.043
ISSN 0920-5861
1873-4308
Editor Can Li
Hong He
Volume 175
Issue 1
Start page 271
End page 275
Total pages 5
Collection year 2012
Language eng
Formatted Abstract/Summary First principle calculations for a hexagonal (graphene-like) boron nitride (g-BN) monolayer sheet in the presence of a boron-atom vacancy show promising properties for capture and activation of carbon dioxide. CO2 is found to decompose to produce an oxygen molecule via an intermediate chemisorption state on the defect g-BN sheet. The three stationary states and two transition states in the reaction pathway are confirmed by minimum energy pathway search and frequency analysis. The values computed for the two energy barriers involved in this catalytic reaction after enthalpy correction indicate that the catalytic reaction should proceed readily at room temperature.
Keyword Carbon dioxide
Activation
Graphene-like boronnitride
Boron vacancy
Q-Index Code E1
Q-Index Status Confirmed Code
Institutional Status UQ

 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 6 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 6 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Access Statistics: 180 Abstract Views, 1 File Downloads  -  Detailed Statistics
Created: Mon, 23 May 2011, 17:31:34 EST by Professor Victor Rudolph on behalf of Centre for Computational Molecular Science