Activated molecular adsorption of CO on the Be (0001) surface: A density-functional theory study

TL;DR

This study uses density-functional theory to analyze how CO molecules adsorb onto the Be (0001) surface, revealing preferred sites, energy barriers, and electronic interactions involved in the process.

Contribution

It provides a detailed first-principles investigation of CO adsorption mechanisms on Be (0001), including potential energy surfaces and electronic structure insights.

Findings

CO adsorbs molecularly with small energy barriers

Most stable at the fcc hollow site

Electronic analysis shows orbital hybridization and charge transfer

Abstract

Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small energy barriers. The most stable adsorption state is found to be the one at the surface fcc hollow site, and the one at the surface top site is the adsorption state that has the smallest energy barrier. Based on electronic structure analysis, we further reveal that during the molecular adsorption, the $5\sigma$ bonding and $2\pi$ antibonding orbitals of CO hybridize with $s$ and $p_z$ electronic states of Be, causing electrons to transfer from CO to Be.