SU-SİLİKA YÜZEY ETKİLEŞİMİNDE PBE VE SCAN FONKSİYONLARININ KARŞILAŞTIRILMASI

Year 2021, Volume: 2 Issue: 2, 42 - 49, 31.12.2021

Meryem Evecen , Ongun Ozcelik

https://doi.org/10.54559/jauist.1042304

Abstract

Silikanın alfa kuvars fazının su ile etkileşimi yoğunluk fonksiyonel teorisi ile moleküler düzeyde incelenmiştir. PBE ve SCAN fonksiyonelleri ile oluşturulan ilk prensip hesaplamalarında su molekülü Si atomları aracılığıyla alfa kuvars fazının 1000 yüzeyine bağlanmıştır. Yüzeyde Si-H bağının kurulduğu durumlarda tek bacak yöneliminin en uygun bağlama geometrisi olduğu bulunmuştur. Hesaplamalar, PBE fonksiyonelinin, SCAN fonksiyoneline göre biraz daha iyi bağlanma değerleri verdiğini göstermektedir.

Keywords

Silika, kuvars, su, DFT.

COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION

Abstract

Interaction of alpha quartz phase of silica with water is investigated at the molecular level using density functional theory. First principles calculations were performed with PBE and SCAN functionals for similar binding geometries of water. It was found that water molecule binds to the 1000 surface of the alpha quartz phase from the Si atoms. Single leg orientation of water is the most favorable binding geometry of water on silica where an Si-H bond is established on the surface. The calculations show that PBE functional gives slight over bonding values as compared to the SCAN functional.

Keywords

Silica, quartz, water, DFT.

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