The Catalysis Of Acidic-Atom Ti For Li2s5 And Li2s7 On A Tin (001) Surface Investigated By First Principles Calculations

The adsorption and degradation of long-chain lithium-sulfur compounds are more obvious on a transition metal nitride (e.g., TiN) surface. The adsorption strength and dissociation ability depend on the physical properties and chemical structure of the TiN surface atoms while reducing the shuttle effect. The shuttle effect of adsorbing Li2Sx and releasing "dead lithium and dead sulfur" is reduced by separating Li2Sx. The catalytic process depends on the properties of the bare surface atoms. The catalytic properties of the acidity and electronegativity of the exposed transition metal atoms on the surface were studied. The first-principles method was used to calculate the adsorption configuration and evolution structure of Li2S5 and Li2S7 on the TiN (001) surface, the adsorption energy, the configuration differential charge density, the charge transfer described by Bader analysis, and the density of states (DOS). The acidic atom Ti with a dangling bond obtains a common charge from the long-chain Li2Sx on the TiN (001) surface. The adsorbed Li2Sx reduces the potential energy to achieve stability under the effect of Ti atoms. The structure of Li2Sx tends to be gentle, resulting in cleavage of the Li-S bonds. The longer the Li2Sx chain is, the easier the bond is to break, even forming a short S chain. The catalytic performance is determined by the difficulty of obtaining the charge of the exposed transition metal from the long-chain Li2Sx on the surface. The Li2Sx is stably locked on the TiN surface due to the strong bond between the N and Li atoms. Long-chain Li2Sx decomposition is achieved by the bonding between Ti and S atoms. The catalytic process of the transition metal nitride TiN includes adsorption and decomposition.