A theoretical study on CO2 at Li4SiO4 and Li3NaSiO4 surfaces

• DOI: 10.1039/d2cp00346e
• Publication Date: 2022-05-04T14:21:04Z
• Authors: Alberto Gutiérrez; Juan Antonio Tama...; Sonia Martel; Rocío Barros; Alfredo Bol; Fabiana Cristina ...; Pierre Arneodo La...; Mert Atilhan; Santiago Aparicio
• Keywords: Orthosilicate; Chemisorption; Monoclinic crystal system

Lithium silicates have attracted great attention in recent years due to their potential use as high-temperature (450-700 °C) sorbents for CO2 capture. orthosilicate (Li4SiO4) can theoretically adsorb amounts up 0.36 g per Li4SiO4. The development of new Li4SiO4-based is hindered by a lack knowledge the mechanisms ruling adsorption on Li4SiO4, especially eutectic mixtures. In this work, structural, electronic, thermodynamic and capture properties monoclinic phases Li4SiO4 binary (Li3NaSiO4) mixture are investigated using density functional theory. bulk crystal well relevant surfaces analysed. Likewise, results CO2-lithium indicate that strongly adsorbed oxygen sites both through chemisorption, causing an alteration not only chemical structure atomic charges gas, reflected angles bond distances charges, but also cell parameters Li3NaSiO4 systems, Li4SiO4(001) Li3NaSiO4(010) surfaces. confirm strong molecules all considered materials followed activation inferred from bending, elongation surface charge transfer, indicating chemisorption cases. may be proposed suitable wide temperature ranges.