Study of The Interaction Carbondioxide Gas with Hydroxyapatite Using Density Functional Theory

Atiek Rostika Noviyanti (Department of Chemistry, Faculty Mathematic and Natural Sciiences, Universitas Padjadjaran)
Azhari Yusuf
Yeni Wahyuni Hartati
Budi Adiperdana

Jurnal Keramik dan Gelas Indonesia
Vol 30, No 2 (2021): Jurnal Keramik dan Gelas Indonesia

Hydroxyapatite (HA) is a phosphate mineral with Ca10(PO4)6(OH)2 chemical formula. The hydroxyl group in HA allows ion to exchange, so this material may be applied as a CO2 gas sensor. The interaction between HA with CO2 gas is difficult to observe directly, and ab initio modeling is necessarily to investigate the interactions between HA with CO2 gas. In this study, a simulation was conducted using the density functional theory method to determine the interaction between CO2 gas on the surface of HA. The simulation results indicate that a large HA surface is required for optimal CO2 gas adsorption. Pore diameter size needs to be larger than 2.5 Å to prevent binding on two sides of the surface pores.