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Journals / Journal of Amasya University the Institute of Sciences and Technology / 2021 / Cilt: 2 - Sayı: 2

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

SU-SİLİKA YÜZEY ETKİLEŞİMİNDE PBE VE SCAN FONKSİYONLARININ KARŞILAŞTIRILMASI

Meryem EVECEN
Ongun OZCELİK
Pages
42–49
Publication Date
2021-12-31
DOI
—
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

It was found that water molecule binds to the 1000 surface of the alpha quartz phase from the Si atoms.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:Interaction of alpha quartz phase of silica with water is investigated at the molecular level using density functional theory.
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Key Findings & Data:It was found that water molecule binds to the 1000 surface of the alpha quartz phase from the Si atoms.
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Conclusion & Impact:The calculations show that PBE functional gives slight over bonding values as compared to the SCAN functional.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Silika · kuvars · DFT.

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.

Özet

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.

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Cite This Article

EVECEN, M., OZCELİK, O. (2021). COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION. Journal of Amasya University the Institute of Sciences and Technology, Cilt: 2 - Sayı: 2, 42–49. https://ajindex.com/articles/773534

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