Carbon monoxide adsorption and dissociation on pristine and doped two-dimensional tin (stanene): A density functional theory study

Abstract

This study employed density functional theory-based (DFT) calculations to investigate the adsorption and dissociation of the carbon monoxide (CO) molecule on pristine and doped stanene. The optimized structural parameters were determined using vdW-TS-HI dispersion corrections, and adsorption energies were used to characterize the electronic properties. The Nudged Elastic Band (NEB) method was utilized to analyze the minimum energy pathways for CO dissociation. The results showed that pristine and Al-doped stanene exhibited low adsorption energy, while Ru-doped stanene demonstrated the most energetically stable structure for CO adsorption. Dissociation of CO on pristine stanene led to structural deconstruction, whereas dissociation on Ru-doped stanene maintained stability. However, the activation energy required for CO dissociation on Ru-doped stanene was found to be significant. This study highlights that although ruthenium serves as an excellent dopant, enhancing adsorption strength and stability, the dissociation energy is considerably higher, suggesting that better stability and stronger adsorption do not necessarily indicate superior catalytic activity.