Abstract
AbstractThis paper aims to investigate the adsorption of carbonic acid and water molecules on the (010) surface of γ‐dicalcium silicate (γ‐C2S) at an atomic scale using density functional theory (DFT) and ab initio molecular dynamics. It provides novel insights into the mechanism of carbonation on the surface of γ‐C2S. The electrons transfer and interfacial reactions between the carbonic acid (H2CO3) molecule and the γ‐C2S surface are characterized by adsorption configuration, bond order, electron density difference, and partial density of states. There exist strong interactions between H2CO3 and γ‐C2S surface, including two types of chemical adsorption and one type of physical adsorption. This work confirms that water in the carbonation of γ‐C2S is to react with CO2 to provide the reactants, and protons transfer of the carbonic acid molecule plays a crucial role in the carbonation process. The adsorption of the carbonic acid molecule is more favorable with respect to that of the water molecule, which may be the initial step of the carbonization of γ‐C2S.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
