Exploring the interaction of water with boron surfaces using density functional theory

Date

2023-09-30

Author

Eroğlu, Esra
Toffoli, Hande
MUTLU, RASİHA NEFİSE
Karaca, Mehmet
Jayaraman, Kandasamy
Gokalp, Iskender

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Boron-based materials have garnered significant interest in recent years as favorable candidates for storing hydrogen in various applications. This study focuses on examining the hydrolysis capabilities of boron surfaces through the analysis of water interaction with different boron surfaces via density functional theory (DFT) calculations. We include several forms of α-boron (111) (reconstructed (Rc) and unreconstructed forms (URc), defective boron), and a B28 subunit of β-rhombohedral boron. In addition to understanding the behavior of a single water molecule, we also look at the possible clustering effects of multiple water molecules on each surface. According to the findings, the degree of attachment between water molecules and boron surfaces relies heavily on the phase of the boron. The study revealed that defective α-boron and β-boron (B28) exhibit a robust bonding with a single water molecule, as reflected in the high adsorption energies of -1.54 eV and -1.45 eV, respectively. Conversely, Rc α-boron and β-boron (B28) exhibit feeble bonding with two water molecules, evidenced by their low adsorption energies of -0.62 eV and -0.69 eV, respectively. These results indicate that the process of water adsorption on boron surfaces is intricate and can differ based on the particular phase of boron.

Subject Keywords

Boron Water adsorption, Density functional theory (DFT)

URI

https://doi.org/10.30728/boron.1283831
https://hdl.handle.net/11511/116775

Collections

Department of Physics, Article