Water Adsorption on the β-Dicalcium Silicate Surface from DFT Simulations
نویسندگان
چکیده
منابع مشابه
DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS).
The adsorption and dissociation of water on mackinawite (layered FeS) surfaces were studied using dispersion-corrected density functional theory (DFT-D2) calculations. The catalytically active sites for H2O and its dissociated products on the FeS {001}, {011}, {100}, and {111} surfaces were determined, and the reaction energetics and kinetics of water dissociation were calculated using the clim...
متن کاملAdsorption of Vitamin C on a Fullerene Surface: DFT Studies
Density functional theory (DFT) calculations were performed to investigate adsorptions of vitamin C (Vit) on the surface a fullerene structure (Ful) in gaseous and water–solvated systems. Two models of Vit including OVit and MVit were created based on the original structure of Vit for OVit and methylation of all hydroxyl groups for MVit. All singular and hybrid structures were optimized and the...
متن کاملDFT Study of Water Adsorption and Decomposition on a Ga-Rich GaP(001)(2×4) Surface
We investigate the adsorption and decomposition states of a water molecule on a Ga-rich GaP(001)(2×4) surface using the PBE flavor of density functional theory (DFT). We selected the GaP(001)(2×4) mixed dimer surface reconstruction model to represent the Ga-rich GaP(001)(2×4) surface. Because our focus is on reactions between a single water molecule and the surface, the surface water coverage i...
متن کاملDFT–LDA study of NO adsorption on Rh(110) surface
We examine the interaction between NO and the Rh(110) surface using ab initio DFT–LDA pseudo-potential plane-wave total energy calculations. Four different adsorption sites for perpendicular NO are considered. The short-bridge site with linear NO is found to be the optimal adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO d...
متن کاملDFT Study of Nitrous Oxide Adsorption on the Surface of Pt-Decorated Graphene
In the present study we search potential of Pt-decorated graphene (PtG) as a new nanostructure adsorbent for nitrous oxide (N2O) using density functional theory (DFT). After fully relaxation of different possible orientations of N2O-PtG complex, we distinguished two optimized configurations for this system; 1- terminal N-side of gas is oriented towards Pt so that the molec...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Minerals
سال: 2018
ISSN: 2075-163X
DOI: 10.3390/min8090386