Adsorption and sensing properties of ZrSe2 monolayer modified with transition metal for CO2, NO2 and SO2 gases: First-principles calculations

In this study, the adsorption of three industrial gases (CO2, NO2 and SO2) on ZrSe2 monolayers with modified transition metal (TM=Y, Zr, Nb, Mo, Rh, Ru, Pd, Ag) are calculated using first-principles methods for possible applications of different TM-ZrSe2 as industrial gas sensors and adsorbents. Studying the density of states (DOS), adsorption energy (Eads), charge transfer (Q), charge difference density (CDD), work function (W) and recovery time of three kinds of gas molecules adsorbed on TM-ZrSe2 monolayers and their sensing performance are evaluated. The findings reveal that CO2 gas molecules are more likely to be adsorbed on Zr-ZrSe2 monolayer, NO2 is apt to be adsorbed on Y-ZrSe2 monolayer, and SO2 gas molecules have stronger adsorption behavior on Zr-ZrSe2 monolayer. The analysis of CDD and DOS shows that the Eads of gas molecules are related to charge transfer and orbital hybridization. Additionally, the degree of electron migration is shown by the transformation of the work function's magnitude. In summary, the effectiveness of TM-ZrSe2 as sensing materials in various gas sensors is assessed, and the desorption times are compared. We anticipate that this work will offer fresh perspectives and a theoretical basis for the possible application of the TM-ZrSe2 monolayer layer to the sensing and processing of three gases.