Exploring the Interaction of Water with Boron Surfaces using Density Functional Theory

• DOI: 10.30728/boron.1283831
• Publication Date: 2023-09-25T12:50:21Z
• Authors: Esra EROĞLU; Hande TOFFOLİ; Rasiha Nefise MUTLU; Jayaraman KANDASAMY; Mehmet KARACA; Iskender GÖKALP
• Keywords: Bor;su adsorpsiyonu;yoğunluk fonksiyonel teorisi (YFT); Boron;water adsorption;density functional theory (DFT); Materials Engineering (Other); Malzeme Mühendisliği (Diğer)

Boron-based materials have garnered significant interest in recent years as favorable candidates for storing hydrogen various applications. This study focuses on examining the hydrolysis capabilities of boron surfaces through analysis water interaction with different via density functional theory calculations. We include several forms α-boron (111) (reconstructed and unreconstructed forms, defective boron), a B28 subunit β-rhombohedral boron. In addition to understanding behavior single molecule, we also look at possible clustering effects multiple molecules each surface.