Ab initio calculations of CO2 adsorption on β-C2S(100) and M3-C3S(001) surfaces: An exploration of early CO2 sequestration pathways

Chongchong Qi, Xinhang Xu, Jie Chen, Li Guo, Qiusong Chen

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3 Citations (Scopus)

Abstract

Investigating CO2 sequestration in cement-based materials is significant for achieving carbon neutrality in the cement and concrete industries. The early CO2 sequestration pathways on cement-based materials are fundamental for CO2 sequestration, which is not clear. Towards this, the adsorption behavior of CO2 on β-C2S(100) and M3-C3S(001) was investigated at the atomic level using density functional theory calculations, which were then compared with water adsorption results. The molecular adsorption configurations of CO2 on both β-C2S(100) and M3-C3S(001) were tilted from their initial configurations due to the influence of surface Ca and O atoms. The CO2 adsorption energy on M3-C3S(001) and β-C2S(100) were −0.458 eV and −0.426 eV, respectively, indicating adsorption on M3-C3S(001) was more energetically favorable. After CO2 adsorption, electrons were transferred from the surface to the CO2 molecule. Furthermore, the Ca–O bond orders of β-C2S(100) and M3-C3S(001) after CO2 adsorption were maximally decreased by 2.79% and 6.99%, respectively. A more significant adsorption influence on surfaces was found for H2O, with more negative adsorption energy, more evident electron transfer, and a greater decrease in bond order. The CO2 adsorption on β-C2S(100) and M3-C3S(001) were still spontaneous at 298 K and 1 atm. This study provides important theoretical insights into early CO2 sequestration at the atomic level, which has practical implications for the design of efficient CO2 sequestration technologies.

Original languageEnglish
Article number114412
JournalEnvironmental Research
Volume215
DOIs
Publication statusPublished - Dec 2022

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