First‐principles exploration of MgTi2O5 and MgV2O5 for CO2 capture and conversion

• Published in: International journal of quantum chemistry Vol. 121; no. 11
• Main Author: Kang, Sung Gu
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 05.06.2021; Wiley Subscription Services, Inc
• Subjects: Carbon dioxide; Carbon sequestration; Chemistry; CO2 capture and conversion; Conversion; Doping; Energy gap; metal oxides; MgTi2O5 , MgV2O5; Partial pressure; Physical chemistry; Principles; Quantum physics
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26637

First‐principles calculations were done to reveal the properties of MgTi2O5 and MgV2O5 for CO2 capture. The highest temperatures of MgTi2O5 and MgV2O5 for CO2 capture at different partial pressures (i.e., 0.1, 1, and 10 bar) were determined. CO2 was absorbed at higher temperatures by MgV2O5 than by MgTi2O5 at each partial pressure. Furthermore, the electronic properties of V‐doped MgTi2O5 were theoretically examined to assess its potential use for photocatalytic CO2 conversion. The electronic properties of MgTi2O5 were found to be changed after V doping. Specifically, the band gap of MgTi2O5 was 2.75 eV and that of V‐doped MgTi2O5 in the spin‐up (down) channel was 0.48 (2.73 eV), showing the band gap decrease upon V doping. This work reveals the properties of MgTi2O5 and MgV2O5 for CO2 capture and the potential of V‐doped MgTi2O5 for photocatalytic CO2 conversion. Carbon dioxide (CO2) was absorbed at higher temperatures by MgV2O5 than by MgTi2O5 at different partial pressures of CO2 (i.e., 0.1, 1, and 10 bar). In addition, the band gap of MgTi2O5 was reduced after V doping.