Single Rh atom decorated pristine and S-defected PdS2 monolayer for sensing thermal runaway gases in a lithium-ion battery: A first-principles study

This work using the first-principles theory studies the physicochemical properties Rh-decorated pristine and Sdefected PdS2 monolayer, named Rh@PdS2 and Rh-PdS2 monolayer, and their sensing performance towards the thermal runaway gases in the lithium-ion battery. Results indicate that the binding energies for such two systems are as -4.43 and -4.02 eV, respectively; two surfaces both behave chemisorption upon CO and C2H2 molecules while behave physisorption upon H2, CO2 and CH4 molecules. The analyses of band structure and density of states for gas adsorptions on Rh@PdS2 and Rh-PdS2 monolayer reveal the deformed electronic properties in two surfaces and the bonding nature, and their potentials as resistance-type gas sensors with better sensing and recovery performances in the Rh@PdS2/gas systems. The analysis of work function (WF) suggest the good potential of two surfaces as WF-based gas sensors with comparable performances. This work compares the electronic and sensing properties of two metal-doping manner on the PdS2 monolayer, uncovering the sensing potential of PdS2-based material upon gas species. We believe that the findings in this work would be beneficial to stimulate more researches to investigate the PdS2-based materials with different metal-doping methods for application in some other fields.