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.

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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 Paper Type Fully Published Paper
Conference name 6th International Conference on Environmental Catalysis (ICEC6 2010)
DOI 10.1016/j.cattod.2011.02.043
Conference location Beijing, China
Conference dates 12-15 September 2010
Proceedings title The 6th International Conference on Environmental Catalysis (6th ICEC)  (ERA 2012 Listed)    (ERA 2010 Rank A)   Check publisher's open access policy
Journal name Catalysis Today  (ERA 2012 Listed)    (ERA 2010 Rank A)   Check publisher's open access policy
Editor Can Li
Hong He
Place published Amsterdam, Netherlands
Publisher Elsevier
Publication date 2011
Year available 2010
Volume number 175
Issue number 1
ISSN 0920-5861; 1873-4308
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

 
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Created: Mon, 23 May 2011, 17:31:34 EST by Professor Victor Rudolph on behalf of Centre for Computational Molecular Science