Hybrid MXene-Graphene/Hexagonal Boron Nitride Structures: Electronic and Molecular Adsorption Properties

Recent advances in experimental techniques allow for the fabrication of hybrid structures. Here, we study the electronic and molecular adsorption properties of the graphene (G)/hexagonal boron nitride (h-BN)-MXenes (Mo [Formula: see text] C) hybrid nanosheets. We use first-principles calculations to explore the structure and electronic properties of the hybrid structures of G-2H-Mo [Formula: see text] C and h-BN-2H-Mo [Formula: see text] C with two different oxygen terminations of the Mo [Formula: see text] C surface. The embedding of G or h-BN patches creates structural defects at the patch-Mo [Formula: see text] C border and adds new states in the vicinity of the Fermi energy. Since this can be utilized for molecular adsorption and/or sensing, we investigate the ability of the G-M-O1 and BN-M-O1 hybrid structures to adsorb twelve molecules. Generally, the adsorption on the hybrid systems is significantly higher than on the pristine systems, except for N [Formula: see text] and H [Formula: see text] , which are weakly adsorbed on all systems. We find that OH, NO, NO [Formula: see text] , and SO [Formula: see text] are chemisorbed on the hybrid systems. COOH may be chemisorbed, or it may dissociate depending on its location at the edge between the G/h-BN and the MXene. NH [Formula: see text] is chemisorbed/physisorbed on the BN/G-M-O1 systems. CO, H [Formula: see text] S, CO [Formula: see text] , and CH [Formula: see text] are physisorbed on the hybrid systems. Our results indicate that the studied hybrid systems can be used for molecular filtration/sensing and catalysis.