The adsorption behavior of H2S, SO2, CO, and O3 on non-noble metal doped BN: A theoretical study

Abstract

Spin-polarized density functional theory (DFT) calculations were employed to investigate the feasibility of appropriate non-noble metal doped boron nitride (M@BN, M = Fe, Co, Ni, Cu, Zn) as detectors for harmful gases (H2S, SO2, NO2, O3, N2O, SO3, NH3, CO, and NO). All M@BN monolayers keep significant thermodynamic stability through first-principles molecular dynamics simulations at 300 K. It is found that Cu@BN has appropriate adsorption strength for H2S, SO2, as well as Zn@BN for CO, O3, and the conductivity of Cu@BN and Zn@BN can respond to the above gases. At 298 K, the recovery times of Cu@BN adsorbed with H2S and SO2, and Zn@BN adsorbed with CO are short. When the temperature rises to 348 K, the recovery time of Zn@BN adsorbed with O3 would sharply reduce to an acceptable level. These results indicate that Cu@BN and Zn@BN have potential application in the field of gas detection and adsorption. Our study are expected to provide theoretical support to design low-cost gas capture devices based on non-noble metal decorated BN nanosheets.