التفاصيل البيبلوغرافية
| العنوان: |
A theoretical study on CO2 at Li4SiO4 and Li3NaSiO4 surfaces |
| المؤلفون: |
Alberto Gutierrez Vega, Juan Antonio Tamayo Ramos, Sonia Martel Martin, Rocio Barros Garcia, Alfredo Bol Arreba, Fabiana Cristina Gennari, Pierre Arneodo Larochette, Mert Atilhan, Santiago Aparicio Martinez |
| بيانات النشر: |
Zenodo |
| سنة النشر: |
2022 |
| المجموعة: |
Zenodo |
| الوصف: |
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/g Li4SiO4. The development of new Li4SiO4-based sorbents is hindered by a lack of knowledge of the mechanisms ruling CO2 adsorption on the 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, indicated CO2 chemisorption for all the cases. The Li4SiO4 and Li3NaSiO4 surfaces may be proposed as suitable sorbents for CO2 capturing in wide temperature ranges. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| Relation: |
https://zenodo.org/communities/co2mprise; https://zenodo.org/communities/eu; https://doi.org/10.1039/D2CP00346E.; oai:zenodo.org:8059417 |
| DOI: |
10.1039/D2CP00346E |
| الاتاحة: |
https://doi.org/10.1039/D2CP00346E |
| Rights: |
info:eu-repo/semantics/openAccess ; Creative Commons Attribution 4.0 International ; https://creativecommons.org/licenses/by/4.0/legalcode |
| رقم الانضمام: |
edsbas.76C582B6 |
| قاعدة البيانات: |
BASE |