Analysis of the adsorption performance of Ni-CdS on four typical thermal runaway gases from lithium iron phosphate batteries

Abstract

The real-time monitoring of thermal runaway gases from lithium iron phosphate batteries has thus become a focal point of current research. This research selects H₂, CO, CO₂, and CH₄ gases from thermal runaway scenarios for analysis using first-principles to determine their adsorption energies, density of states, band structures, charge transfer, and desorption times within intrinsic CdS and Ni-CdS adsorption systems. The adsorption energies on CdS monolayer for four gases are −0.0903 eV, −0.1606 eV, −0.0640 eV and −0.0044 eV, while that of Ni-CdS are −0.092 eV, −2.614 eV, −1.613 eV and −0.089 eV. The charge transfer can be seen obviously in CO and CO₂ adsorption models of Ni-CdS in differential charge density maps. According to the analysis of density of states and band structure, the adsorption of CO and CO₂ can substantially alter the electronic structure of the Ni-CdS monolayer. As a result, Ni-CdS materials are very suitable as gas scavengers for CO and CO₂.