期刊
CHEMSUSCHEM
卷 8, 期 17, 页码 2987-2993出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cssc.201500026
关键词
boron nitride; co(2) capture; density functional theory; graphene; selectivity
资金
- Australian Government
- Australian Research Council [LE120100181]
- Australian Research Council [LE120100181] Funding Source: Australian Research Council
Recently, inducing negative charge density on hexagonal boron nitride (h-BN) has been predicted as an effective strategy for controllable, selective, and reversible CO2 capture. However, h-BN is a wide-gap semiconductor and it is not clear how to effectively induce the requisite negative charge density. In this paper, we employ first-principle calculations to propose hybrid h-BN-graphene (hybrid BN/G) nanosheets as an experimentally feasible strategy to induce charge on h-BN for charge-controlled CO2 capture. The results indicate that the charge density is effectively transferred from the graphene layer with high electronic mobility into the h-BN layer on the surface, regardless of the thickness of BN layers, such that CO2 capture/release can be simply controlled by switching on/off the charge states of hybrid BN/G system. In addition, these negatively charged hybrid BN/G are highly selective for separating CO2 from mixtures with CH4, N-2, and/or H-2.
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