Yoğunluk Fonksiyonel Teorisi Kullanılarak Bor Yüzeylerinin Suyla Etkileşiminin Araştırılması

Öz

Son yıllarda, bor bazlı malzemeler, hidrojen depolama uygulamaları için umut verici bir aday olarak önemli ilgi görmüştür. Bu çalışmada, yoğunluk fonksiyonel teori hesaplamaları kullanarak çeşitli bor yüzeylerinin suyla etkileşimini anlama yoluyla bor yüzeylerinin hidroliz potansiyelini araştırıyoruz. Rekonstrüksiyonlu ve rekonstrüksiyonsuz çeşitli α-bor (111) formları, kusurlu bor ve β-rhombohedral bor'un B28 alt birimini dahil ediyoruz. Tek bir su molekülünün davranışını anlamaya ek olarak, her bir yüzeydeki çoklu su moleküllerinin kümeleşme etkilerini de inceliyoruz.

Anahtar Kelimeler

• Bor
• su adsorpsiyonu
• yoğunluk fonksiyonel teorisi (YFT)

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

Öz

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 (111) (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.

Anahtar Kelimeler

• Boron
• water adsorption
• density functional theory (DFT)

Kaynakça

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