title: Layered Graphene-Hexagonal BN Nanocomposites: Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture.
abstract: 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 , N2 , and/or H2 .
authors.affiliation: Integrated Materials Design Centre (IMDC), School of Chemical Engineering, University of New South Wales, Sydney, NSW 2052 (Australia).
authors.forename: Xin
authors.initials: X
authors.lastname: Tan
authors.affiliation: Integrated Materials Design Centre (IMDC), School of Chemical Engineering, University of New South Wales, Sydney, NSW 2052 (Australia).
authors.forename: Liangzhi
authors.initials: L
authors.lastname: Kou
authors.affiliation: Integrated Materials Design Centre (IMDC), School of Chemical Engineering, University of New South Wales, Sydney, NSW 2052 (Australia). sean.smith@unsw.edu.au.
authors.forename: Sean C
authors.initials: SC
authors.lastname: Smith
mesh_terms: D000327:Adsorption; D002245:Carbon Dioxide / Q000737:chemistry*; D005240:Feasibility Studies; D006108:Graphite / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D008697:Methane / Q000737:chemistry; D053761:Nanocomposites
chemical_list: D002245:Carbon Dioxide; D006108:Graphite; D006859:Hydrogen; D008697:Methane
keywords: boron nitride; co2 capture; density functional theory; graphene; selectivity