Reversible hydrogen storage in Y2C MXene under the influence of functional groups (F, Cl, OH)
The hydrogen storage potential of the bare MXenes Y<sub>2</sub>C and terminated Y<sub>2</sub>CT<sub>2</sub>, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations. The interaction of the H<sub>2</sub>-molecules on the Y<sub>2</sub>C-family was investigated within the projected density of states. Only bare Y<sub>2</sub>C and Y<sub>2</sub>C(OH)<sub>2</sub> provided Kubas-type interactions. The calculated maximum capacity of H<sub>2</sub> in bare Y<sub>2</sub>C can reached up to 5.041 wt%, whereas the reversible capacity of H<sub>2</sub> was up to 2.036 wt%. In Y<sub>2</sub>C(OH)<sub>2</sub>, the maximum capacity of H<sub>2</sub> storage is 3.477 wt% and the reversible capacity was 1.769 wt%. This indicated that Y<sub>2</sub>C and Y<sub>2</sub>C(OH)<sub>2</sub> are practical candidates for hydrogen storage applications.
Authors
- Adisak Boonchun (ORCID: https://orcid.org/0000-0001-6527-4537)
- Sirichok Jungthawan (ORCID: https://orcid.org/0000-0003-0989-6512)
- Weekit Sirisaksoontorn (ORCID: https://orcid.org/0000-0001-6902-4519)
- Thanasee Thanasarnsurapong (ORCID: https://orcid.org/0000-0003-0263-2709)
- Thanayut Kaewmaraya
- Suchanuch Sringamprom
Institutions
- Khon Kaen University (TH)
- Kasetsart University (TH)
- Suranaree University of Technology (TH)
Publication Details
- Journal
- Scientific Reports
- Published
- 2024-10-23
- DOI
- https://doi.org/10.1038/s41598-024-75662-0
- Citations
- 10
- Primary Topic
- MXene and MAX Phase Materials
- Type
- article
- Field-Weighted Citation Impact
- 1.17
Funders
- National Science and Technology Development Agency
- Kasetsart University
- National Research Council of Thailand