Hexagonal boron nitride and graphene in-plane heterostructures: An experimentally feasible approach to charge-induced switchable CO₂ capture

Hexagonal boron nitride (h-BN) has been proposed as a sorbent material for charge-induced switchable CO₂ capture. However, h-BN is a wide-gap semiconductor, hindering injection of the requisite charge. Here, we employ first-principle calculations to support the proposal that in-plane h-BN/graphene (P-BN/G) heterostructures, consisting of alternating strips of h-BN and graphene, may provide an experimentally feasible material platform for voltage-induced charging of h-BN strips to realize switchable CO₂ capture. Our results show that a significant amount of injected negative charges are distributed onto h-BN strips of P-BN/G, such that CO₂ capture/release can be simply controlled by switching on/off the charge states of P-BN/G system. At saturation CO₂ capture coverage, the negatively charged P-BN/G heterostructures achieve CO₂ capture capacities up to 2.27 × 10¹⁴ cm⁻², which is twice that which can be achieved on stacked h-BN/graphene (S-BN/G) nanosheets.