Adsorption of NO2, NO, NH3, and CO on Noble Metal (Rh, Pd, Ag, Ir, Pt, Au)-Modified Hexagonal Boron Nitride Monolayers: A First-Principles Study.

Abstract

To investigate the application of modified hexagonal boron nitride (h-BN) in the detection and monitoring of harmful gases (NO2, NO, NH3, and CO), first-principles calculations are applied to study the geometric structure and electronic behavior of the adsorption system. In this paper, the four adsorption sites, namely, B, N, bridge, and hollow sites, are considered to explore the stable adsorption structure of metals (M = Rh, Pd, Ag, Ir, Pt, and Au) on the BN surface. The calculation results demonstrate that the geometric structures of metal at the N-site are relatively stable. Subsequently, the different adsorption structures of NO2, NO, NH3, and CO on M-BN are researched. The electron transfer, charge difference density, and work function of the stable adsorption structure are calculated. The results show that NO2, NO, and CO have the strongest adsorption capacity in the Ir-BN system, with adsorption energies of -2.705, -5.064, and -3.757 eV, respectively. The Pt-BN system has an excellent adsorption performance (-2.251 eV) for NH3. Compared with the M-BN system, the work function of the adsorption system increases after adsorbing NO2, while it decreases after adsorbing NH3. This work shows that h-BN with metal modification is a potential material for online monitoring of harmful gases.