期刊
CATALYSIS TODAY
卷 175, 期 1, 页码 271-275出版社
ELSEVIER
DOI: 10.1016/j.cattod.2011.02.043
关键词
Carbon dioxide; Activation; Graphene-like boron nitride; Boron vacancy
资金
- Centre for Computational Molecular Science cluster computing facility at The University of Queensland
- Australian Research Council [LE0882357]
- Australian Commonwealth Government
- ARC
- Australian Research Council [LE0882357] Funding Source: Australian Research Council
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. (C) 2011 Elsevier B.V. All rights reserved.
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