Investigation of CO Adsorption on Hydroxyapatite (001) Surface Using Density Functional Theory
Hydroxyapatite (HA) is a phosphate mineral with the chemical formula of Ca10(PO4)6(OH)2. The presence of pores in HA allows easy interaction with other compounds, so it can be used to detect the CO gas. Other than that, the hydroxyl group in hydroxyapatite allows the ion exchange process, a significant reaction in a gas sensor. The interaction of hydroxyapatite with CO gas has been studied using density functional theory. The HA adsorption potential energy surface was investigated using slab model with (001) expansion and 10 Å vacuum. CO gas kept fixed 1.0 Å above the HA surface and traced along the surface with grid 10×10. The result shows that the surface is divided into two main potentials that more likely and unlikely for CO to stay. The CO gas is most likely to stay between two oxygen from (PO3) tetrahedral that pointing down.