Transition-metal single atom anchored boron-graphdiyne and its adsorption behavior to CO, NO, HCHO toxic gases

Abstract

Layer materials anchored with transition-metal (TM) single atom is a typical catalyst model for many applications. Recent studies reveal that boron-graphdiyne (BGDY) has unique properties similar to grephyne e.g. two-dimensional nature, excellent electrical conductivity, and good thermal–mechanical properties. More importantly, it possesses electron-deficient boron atoms, larger molecular pore and more π bonds. These advantages motivate us to investigate TM single atom anchored BGDY and its adsorption behavior to CO, NO and HCHO. The DFT calculations reveal that BGDY can accommodate TMs at multiple sites and the favorite adsorption site is near the highly active C≡C-B-C≡C corner. The TMs adsorption is stronger than that on graphene. Overall, the adsorption energies, height and structural distortion vary regularly as moving along a d series. These phenomena are closely related to electrons exchange and TMs characteristic. The TMs of oxidation on BGDY can effectively adsorb CO, NO and HCHO. Interesting electron exchange occurs among gas, TMB/TM and the adjacent C atoms in GDY substrate. The three atom groups work synergistically which suggests tunable electron environment. The adsorption results reveal that TMs adsorption endows BGDY layer beneficial properties, and TMs-BGDY have good potential as the detection or fixation materials for CO, NO and HCHO.