Theoretical Design of a New Hydrogen Storage Based on the Decorated Phosphorene Nanosheet by Alkali Metals

Ebrahimi, Atefe; Izadyar, Mohammad; Khavani, Mohammad

doi:10.2139/ssrn.4367515

Cited by 1 publication

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“…All calculations were performed using the phosphorene nanosheet having 60 phosphorous atoms. This number of phosphorous atoms was selected because its accuracy in achieving well-converged adsorption energies and low computational expense was confirmed by our previous work [33].…”

Section: Theoretical Detailsmentioning

confidence: 99%

Li‐decorated black phosphorene: A promising platform for gas molecule adsorption

Ebrahimi,

Izadyar

2024

Int J of Quantum Chemistry

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Using density functional theory, we investigated the adsorption of different gases, including CO, CO2, H2S, NO2, and SO2, on decorated phosphorene with various alkali metals such as Li, Na, K, Rb, and Cs. Gas molecules are physisorbed on phosphorene and, according to calculations, alkali metal decoration significantly improves the adsorption of gas molecules by phosphorene due to the reinforcement of interface interactions. Based on the stability criterion (ΔEads), the preference for choosing the best decorated phosphorene system for adsorbing different gases can be arranged as follows: Li > Na > K > Rb > Cs. Li‐phosphorene is the most stable decorated system, and due to its higher binding energy in complexation with CO, CO2, H2S, NO2, and SO2, Li‐decorated phosphorene shows greater potential in absorbing these gases. Donor‐acceptor interactions analysis has confirmed that the origin of stability can be attributed to molecular orbital interactions between these metals and the phosphorene surface (201.69 kcal mol‐1). Based on the calculated adsorption energies, Li‐decoration on black phosphorene has the most significant adsorption value for CO (−2.48 eV). Finally, Li has been suggested as the most suitable phosphorene decorator for enhanced gas molecule adsorption or detection.

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Section: Theoretical Detailsmentioning

confidence: 99%