Computational Study of Adsorption of Chlorinated Phenols on Wurtzite Gallium Nitride Photocatalyst
Publish place: The Second International Conference on New Approaches in Science, Engineering and Technology
Publish Year: 1394
نوع سند: مقاله کنفرانسی
زبان: English
View: 879
This Paper With 10 Page And PDF Format Ready To Download
- Certificate
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
شناسه ملی سند علمی:
NSOECE02_063
تاریخ نمایه سازی: 30 دی 1394
Abstract:
Chlorinated phenols (CPs) are known as the dominant precursors for forming notorious persistent organic pollutants. A computational technique based on density functional theory (DFT) was used to study the effects of chlorophenolic compounds namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP) adsorption on the wurtzite GaN surface. Geometry optimizations are performed employing density functional theory (DFT) within the generalized gradient approximation (GGA) approach. A molecular dynamics (MD) simulation was employed to obtain a great understanding of the adsorption behavior of chlorophenolic compounds on the wurtzite GaN surface as photocatalyst. The results of the CP and DCP molecules revealed a perpendicular adsorption via chloride with the surface lattice galluim ion, while this behavior was changed to planar for TCP. Theoretical calculations, the adsorption energies of chlorophenolic molecules were found to be increased in the order TCP > DCP > CP.
Keywords:
Authors
Peyman Mohammadzadeh Jahani
Corresponding author: Bam University of Medical Sciences, Bam, Iran,
Nosrat Madadi Mahani
Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN
Asghar Amiri
Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN
Mina Shahsavari
Chemistry Department, Payame Noor University, 19395-4697, Tehran, I. R. of IRAN
مراجع و منابع این Paper:
لیست زیر مراجع و منابع استفاده شده در این Paper را نمایش می دهد. این مراجع به صورت کاملا ماشینی و بر اساس هوش مصنوعی استخراج شده اند و لذا ممکن است دارای اشکالاتی باشند که به مرور زمان دقت استخراج این محتوا افزایش می یابد. مراجعی که مقالات مربوط به آنها در سیویلیکا نمایه شده و پیدا شده اند، به خود Paper لینک شده اند :