Mechanism of adsorption and gas-sensing of hazardous gases by MoS2 monolayer decorated by Pdn (n=1-4) clusters

Abstract

The adsorption behaviors of hazardous gases (NO2 and SO2) on MoS2 monolayer decorated by Pdn (n=1-4) clusters (Pdn-MoS2) are investigated by first-principles calculations, and the performance of Pdn-MoS2 gas sensors has also been studied in this work. Our results show that Pdn nanocluster can enhance the electrical conductivity of MoS2 monolayer with band gaps of Pdn-MoS2 (n=1-4) sharply decreased, the adsorption performance of NO2 and SO2 with higher adsorption energy and larger charge transfer. Thus, Pdn-MoS2 show higher sensitive to NO2 and SO2 molecules compared with pristine MoS2. The band gaps of Pdn-MoS2 can be further decreased upon the adsorption of NO2 and SO2 (except for SO2/Pd4-MoS2), indicating Pdn-MoS2 (n=1-3) gas sensor shows improved gas-sensitive response to both NO2 and SO2, and Pd4-MoS2 shows improved gas-sensitive response only to NO2. The recovery time analysis indicates that Pdn-MoS2 (n=1-4) is applicable to be utilized as NO2 and SO2 scavenger at ambient temperature, and the recovery process can be realized simply by heating. Our results indicate that Pdn-MoS2 (n=1–4) monolayer is a favorable candidate as adsorbent for detection and removal of NO2 and SO2, and also provides guidance for further study of the MoS2 monolayer decorated by transition metal clusters.