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.
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.
Impact and interest:
Citation counts are sourced monthly from and citation databases.
These databases contain citations from different subsets of available publications and different time periods and thus the citation count from each is usually different. Some works are not in either database and no count is displayed. Scopus includes citations from articles published in 1996 onwards, and Web of Science® generally from 1980 onwards.
Citations counts from theindexing service can be viewed at the linked Google Scholar™ search.
|Item Type:||Journal Article|
|Keywords:||boron vacancy, graphene-like boron nitride, carbon dioxide, activation|
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
?? separator ??
|Copyright Owner:||Copyright 2011 Elsevier BV|
|Deposited On:||08 Jul 2013 02:05|
|Last Modified:||14 Aug 2013 22:12|
Repository Staff Only: item control page