نشریه شیمی و مهندسی شیمی ایران

نشریه شیمی و مهندسی شیمی ایران

بررسی نظری نانوقفس‌های B12As12، Al12As12، و Ga12As12 و اثر کپسوله‌شدن اتم‌های فلزات قلیایی Li و Na در ساختار الکترونی و خواص فوتوکاتالیستی آنها

نوع مقاله : علمی-پژوهشی

نویسندگان
1 گروه شیمی، دانشگاه پیام نور، تهران، ایران
2 گروه شیمی، دانشکده علوم پایه، دانشگاه ولی‌عصر(عج) رفسنجان، رفسنجان، ایران
چکیده
در این مطالعه ساختار، خواص الکترونی و خواص فوتوکاتالیستی نانوقفس‌هایX12As12 (X=B, Al, Ga)  به‌صورت نظری بررسی شد و نشان داده شد که چگونه خواص شیمیایی و فیزیکی آنها بر اثر کپسوله‌کردن اتم‌های فلزات قلیایی تغییر کرده است. روش‌های نظریه تابعی چگالی (DFT)، اوربیتال‌های مولکولی طبیعی (NBO) و نظریه تابعی چگالی وابسته به زمان (TD-DFT) برای این مطالعه مورد استفاده قرار گرفت. از روش M06-2X برای مطالعه ساختار هندسی و از روش  PBE0 برای مطالعه ساختار الکترونی و طیف فرابنفش- مرئی استفاده شد. این مطالعه نشان داد که نانوقفس Al12As12، در یک برهمکنش الکترواستاتیک، واکنش‌پذیری بیشتری نسبت به ترکیبات قطبی دارد. همچنین نانوقفس Ga12As12 به‌دلیل شکاف انرژی کوچکتر، رسانایی بیشتری در مقایسه با نانوقفس‌های Al12As12 و B12As12 دارد و همچنین به‌عنوان یک فوتوکاتالیست با جذب طیف گسترده‌تری از نور خورشید، به افزایش راندمان واکنش‌های فوتوکاتالیستی کمک می‌کند. نتایج این مطالعه نشان داد که کپسوله‌شدن Li و Na در درون نانوقفس‌ها با تغییر در نقشه پتانسیل الکترواستاتیک، اوربیتال‌های مولکولی و ترازهای انرژی باعث تغییر در خواص شیمیایی و فیزیکی از جمله رسانایی و خواص فوتوکاتالیستی نانوقفس‌ها شدند.
کلیدواژه‌ها

موضوعات


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