Unveiling the potential of HF and CO molecules adsorption on fluorographene as a gas sensor: DFT insights

Abstract The adsorption of toxic gases molecules such as HF and CO on functionalized fluorographene is an emerging research frontier. This study pioneers the exploration of HF and CO interactions with fluorographene material, enabling innovative applications such as gases sensors. This paper proposes fluorographene (FG) as a potential candidate for gas sensors in order to prevent the harmful effects of the HF and CO gas molecules. Thus, using quantum espresso, and based on density functional theory (DFT) calculations, we focused on studying the adsorption of HF and CO gas molecules over the fluorographene. The obtained results revealed that fluorographene exhibits semiconductor behavior. In addition, characteristics such as electronic properties, adsorption energy, electrical conductivity, charge transfer, and sensitivity were investigated. Structural and electronic analyses revealed significant changes compared to pristine FG. Our study reveals that fluorographene preferentially adsorbs the HF molecule than that CO molecule, the adsorption energy of HF being more significant than that of CO adsorption energy. In addition, the adsorption of HF and CO molecules on the fluorographene surface is a form of physisorption. Furthermore, The HF molecule shows greater sensitivity (17%) to fluorographene than CO (4%), confirming previous results and suggesting that fluorographene opens up new prospects for application as gas molecule-sensitive materials.