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), & Smith, Sean C. (2011) A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy. Catalysis Today, 175(1), pp. 271-275.

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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.

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ID Code: 61138
Item Type: Journal Article
Refereed: Yes
Keywords: boron vacancy, graphene-like boron nitride, carbon dioxide, activation
DOI: 10.1016/j.cattod.2011.02.043
ISSN: 0920-5861
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
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Copyright Owner: Copyright 2011 Elsevier BV
Deposited On: 08 Jul 2013 02:05
Last Modified: 14 Aug 2013 22:12

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