Authors
Amit Ramchiary, José A S Laranjeira, Nicolas F Martins, Paritosh Mondal, Pablo A Denis, Julio R Sambrano
Published in
Physical chemistry chemical physics : PCCP. Jul 15, 2026. Epub Jul 15, 2026.
Abstract
Two-dimensional carbon-based materials have emerged as promising candidates for solid-state hydrogen storage. In this work, the hydrogen storage performance of T-C3N monolayer functionalized with calcium atoms is systematically investigated using first-principles calculations. Calcium functionalization on T-C3N exhibits high binding energy and excellent thermal stability, as confirmed by ab initio molecular dynamics (AIMD) simulations. Upon Ca decoration, the T-C3N system undergoes a transition from semiconducting to metallic behavior and acquires a finite magnetic moment, as revealed by spin-polarized band structure calculations. The results demonstrate that the Ca@T-C3N system can adsorb up to 16 H2 molecules, achieving a gravimetric hydrogen storage capacity of 9.15 wt%, which exceeds the U.S. Department of Energy (DOE) target. The hydrogen adsorption energy lies within the optimal range of -0.12 to -0.20 eV per H2. The hydrogen adsorption mechanism is elucidated through Bader charge analysis, charge density difference (CDD) plots, and projected density of states (PDOS) calculations. The thermal stability and reversibility of hydrogen storage in the Ca@T-C3N system are further validated by AIMD simulations. Overall, these findings establish Ca@T-C3N as a highly efficient and reversible hydrogen storage material for light-duty fuel cell vehicles and provide theoretical insights that may inspire future experimental exploration of calcium-decorated T-C3N monolayers.
PMID:
42455710
Bibliographic data and abstract were imported from PubMed on 16 Jul 2026.
Read full publication at:
Please sign in
to see all details.
Advertisement
Stats
- Recommendations n/a n/a positive of 0 vote(s)
- Views 10
- Comments 0