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 S-defected 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.