Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest-Lattice Energies, Crystal Structure, and Pressure Dependencies
Authors: Cabrera-Ramirez, Adriana; Prosmiti, Rita Journal: JOURNAL OF PHYSICAL CHEMISTRY C Publication date: 2022/09/08 DOI: 10.1021/acs.jpcc.2c04140 Abstract: We performed first-principles computations to investigate the complex interplay of molecular interaction energies in determining the lattice structure and stability of CO2@sH clathrate hydrates. Density functional theory computations using periodic boundary conditions were employed to characterize energetics and [...]