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

Authors : Esra EROĞLU, Hande TOFFOLİ, Rasiha Nefise MUTLU, Jayaraman KANDASAMY, Mehmet KARACA, Iskender GÖKALP

Pages : 25-31

Doi:10.30728/boron.1283831

View : 49 | Download : 30

Publication Date : 2023-09-30

Article Type : Research Paper

Abstract :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 calculations. We include several forms of α-boron insert ignore into journalissuearticles values(111); insert ignore into journalissuearticles values(reconstructed and unreconstructed forms, 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.
Keywords : Bor, su adsorpsiyonu, yoğunluk fonksiyonel teorisi YFT,