Systematic search for thermal decomposition pathways of formic acid on anatase TiO2 (101) surface

This study systematically investigates the reaction pathways for the thermal decomposition of formic acid on the anatase TiO2 (101) surface. The investigation was conducted using a single-component artificial force induced reaction method that combines density functional theory calculations. To uncover the entire mechanism at low surface coverage, we explored reaction path networks for three different conditions of the anatase TiO2 (101) surfaces: clean, protonated, and oxygen-deficient surfaces. Previous temperature programmed desorption (TPD) experiments have shown that H2O desorption starts at a low temperature of around 300 K, while CO and formaldehyde desorption begin to occur at high temperatures of around 500 K. The present reaction path networks are consistent with the overall trend observed in the TPD experiments. By using the reaction paths extracted from these networks, the entire dissociation mechanism was discussed

Computational searches for crystal structures of dioxides of group 14 elements (CO2, SiO2, GeO2) under ultrahigh pressure

In this study, we focused on the effect of pressure on the crystal structures of dioxides of group 14 elements,i.e.SiO2, GeO2, and CO2. Systematic searches for their crystal structures using the artificial force induced reaction method generated 219 and 147, 102 and 63, and 148 and 76 structures for SiO2, GeO2, and CO2, respectively, at 1 and 10(6)atm. At 1 atm, cristobalite-like, quartz, anatase-like, and stishovite were stable structures for SiO(2)and GeO2. At 10(6)atm, structures of stishovite and CaCl(2)type were relatively stable for SiO(2)and GeO2. At 1 atm of CO2, molecular crystals were the most stable, whereas, quartz-like and cristobalite-like structures were obtained as stable structures at 10(6)atm. We discuss these pressure dependent structural variations systematically using the obtained structural dataset