CO2 capture, activation and dissociation on the Ti2C surface and Ti2C MXene: the role of surface structure
| Autor: | Prasenjit Ghosh, Krishnakanta Mondal, Aswathi Mohan T, Nishamol Kuriakose |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Materials science
General Physics and Astronomy 02 engineering and technology Trigonal crystal system 010402 general chemistry 021001 nanoscience & nanotechnology Co2 adsorption 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Chemical physics Chemisorption Molecule Surface structure Work function Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Physical Chemistry Chemical Physics. 22:14599-14612 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d0cp01700k |
| Popis: | Atmospheric CO2 is one of the main components of the greenhouse effect. To overcome this problem there are ongoing efforts to convert CO2 to some other useful and harmless products. The capture, activation and dissociation of CO2 are the preliminary steps in this process. In an effort to understand the role of surface composition and structure in CO2 adsorption and dissociation, in this work, with the help of first principles density functional theory based calculations, we have studied the same on the {100} surface of cubic Ti2C and MXene (also the {0001} surface of trigonal Ti2C). Our results show that CO2 undergoes barrierless chemisorption on both of these surfaces with a preference towards {100} cubic Ti2C. We attribute the reason for this to a lower value of the work function of the {100} surface. Furthermore, on MXene, the barrier for CO2 dissociation is lower compared to that on the {100} surface. Coverage dependent CO2 chemisorption studies on these two surfaces show that on the Ti2C surface the CO2 molecules form clusters around the C-vacancies while on MXene they are uniformly spread on the surface. |
| Databáze: | OpenAIRE |
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