First-principles study of biaxial strain effect on NH 3 adsorbed Ti 2 CO 2 monolayer
Vacuum, ISSN: 0042-207X, Vol: 179, Page: 109574
2020
- 23Citations
- 9Captures
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Article Description
Functionalized MXenes possess versatile potential applications in the field of electrochemical energy storage, hydrogen storage, and sensor materials. Ti 2 CO 2 monolayer absorbed by NH 3 (NT-PT system) under biaxial strain is investigated via first-principles calculations. The positive adsorption energy under compressive strain indicates the repulsive interaction between NH 3 and Ti 2 CO 2 and is unfavorable to adsorption. The negative adsorption energies under tensile strain indicate the strong interaction between NH 3 gas and Ti 2 CO 2. Strain has little effect on the adsorption site. NT-PT system is the most stable adsorption system among all the possible configurations. NH 3 is chemisorbed on Ti 2 CO 2 monolayer with strain larger than 2%. NT-PT system with 2% strain is suitable as a gas sensor for NH 3 detection because of the short recovery time and the sensitivity. The band gap of NT-PT system undergoes the indirect-direct transition under tensile strain. Ti, O, and C atoms have the main contribution to the energy level at the valence band maximum (VBM) and conduction band minimum (CBM), while N and H atoms have little contribution. The analysis of bond character of NT-PT system and the competitive adsorptions of NH 3 with some molecules on pristine Ti 2 CO 2 monolayer are further explored.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0042207X20304383; http://dx.doi.org/10.1016/j.vacuum.2020.109574; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85086896820&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0042207X20304383; https://dx.doi.org/10.1016/j.vacuum.2020.109574
Elsevier BV
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