RT info:eu-repo/semantics/article
T1 A theoretical study on CO2 at Li4SiO4 and Li3NaSiO4 surfaces
A1 Gutiérrez Vega, Alberto
A1 Tamayo Ramos, Juan Antonio
A1 Martel Martín, Sonia
A1 Barros García, Rocío
A1 Bol Arreba, Alfredo
A1 Gennari, Fabiana C.
A1 Larochette, Pierre Arneodo
A1 Atilhan, Mert .
A1 Aparicio Martínez, Santiago
K1 Química física
K1 Chemistry, Physical and theoretical
AB Lithium silicates have attracted great attention in recent years due to their potential use as high-temperature (450–700 °C) sorbents for CO2 capture. Lithium orthosilicate (Li4SiO4) can theoretically adsorb CO2 in amounts up to 0.36 g CO2 per g Li4SiO4. The development of new Li4SiO4-based sorbents is hindered by a lack of knowledge of the mechanisms ruling CO2 adsorption on Li4SiO4, especially for eutectic mixtures. In this work, the structural, electronic, thermodynamic and CO2 capture properties of monoclinic phases of Li4SiO4 and a binary (Li3NaSiO4) eutectic mixture are investigated using density functional theory. The properties of the bulk crystal phases as well as of the relevant surfaces are analysed. Likewise, the results for CO2–lithium silicates indicate that CO2 is strongly adsorbed on the oxygen sites of both sorbents through chemisorption, causing an alteration not only in the chemical structure and atomic charges of the gas, as reflected by both the angles and bond distances as well as atomic charges, but also in the cell parameters of the Li4SiO4 and Li3NaSiO4 systems, especially in Li4SiO4(001) and Li3NaSiO4(010) surfaces. The results confirm strong adsorption of CO2 molecules on all the considered surfaces and materials followed by CO2 activation as inferred from CO2 bending, bond elongation and surface to CO2 charge transfer, indicating CO2 chemisorption for all cases. The Li4SiO4 and Li3NaSiO4 surfaces may be proposed as suitable sorbents for CO2 capture in wide temperature ranges.
PB Royal Society of Chemistry
SN 1463-9076
YR 2022
FD 2022-06
LK http://hdl.handle.net/10259/7494
UL http://hdl.handle.net/10259/7494
LA eng
NO This work is part of the CO2MPRISE, “CO2absorbing Materials Project-RISE”, a project that has received funding from the European Union's Horizon 2020 research and innovation programme, under the Marie Skłodowska-Curie Grant Agreement No. 734873. We also acknowledge SCAYLE (Supercomputación Castilla y León, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.
DS Repositorio Institucional de la Universidad de Burgos
RD 01-may-2024