Entrapping metal atom on hexagonal boron nitride monolayer for high performance single-atom-catalyst: Role of vacancy defects and metal support

In recent time, the research on heterogeneous catalysis has witnessed a stunning progress because of the promising future of single atom catalysis (SAC) with higher activity and selectivity. However, the application of such catalyst in industry remained limited because of its contradicting requirement of stabilizing an atom on a support without affecting its atom-like behavior on the other. Therefore, the search is on to find suitable support and ad-atom combination. Here we report the geometry and electronic structure of metal atom embedded hexagonal boron nitride (h-BN) monolayer, with and without vacancy defects, nano-sheet supported on the copper surface. The effect of vacancy defects has been demonstrated by enhanced binding strength of ad-atoms which in turn paves the way for stabilizing the single atom based catalyst support. In particular, the metal atoms are seen to be more stable on the boron vacancy than nitrogen vacancy site. However, opposite trend has been found for Au doped systems. Further calculations of O2 molecular interaction with Ni and Au embedded h-BN have been carried out to demonstrate the catalytic efficiency of these systems. [Display omitted] •Theremodynamic stability of single metal atoms (M) on hexagonal boron nitride h-BN monolayer has been established.•Stability of the M at the B vacancy is more than N-vacancy site.•Adsorption energy of M at the defected site decreases from left to right and increases down the group in the periodic table.•Higher chemical activity of single atom at gas phase retains after stabilizing on support.