Ab-initio calculation of the effect of stress on the chemical activity of graphene

TL;DR

This study uses ab-initio density functional theory to investigate how tensile stress alters the chemical activity of graphene by affecting its bonding and adsorption properties, especially for hydrogen.

Contribution

It provides a detailed analysis of stress-induced changes in graphene's bonding and chemical activity using first-principles calculations, highlighting the activation of bonds under strain.

Findings

Stress enhances the chemical activity of graphene by activating $ p$ bonds.

Stretching induces a transition in carbon bonding from $sp^{2}$ to intermediate states.

Hydrogen adsorption energy is influenced by the applied tensile stress.

Abstract

Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically active and bind to adsorbed species more strongly. Upon stretch, single C bonds are activated in a geometry mixing $120^{o}$ and $90^{o}$; an intermediate state between $sp^{2}$ and $sp^{3}$ bonding. We use ab-initio density functional theory to study the adsorption of hydrogen on large clusters and 2D periodic models for graphene. The influence of the exchange-correlation functional on the adsorption energy is discussed.