Abstract
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
2
C) hybrid nanosheets. We use first-principles calculations to explore the structure and electronic properties of the hybrid structures of G-2H-Mo
2
C and
h
-BN-2H-Mo
2
C with two different oxygen terminations of the Mo
2
C surface. The embedding of G or
h
-BN patches creates structural defects at the patch-Mo
2
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
2
and H
2
, which are weakly adsorbed on all systems. We find that OH, NO, NO
2
, and SO
2
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
3
is chemisorbed/physisorbed on the BN/G-M-O1 systems. CO, H
2
S, CO
2
, and CH
4
are physisorbed on the hybrid systems. Our results indicate that the studied hybrid systems can be used for molecular filtration/sensing and catalysis.