Adsorption Behaviour of CO Molecule on Mg16M—O2 Nanostructures (M=Be, Mg, and Ca): A DFT Study
محورهای موضوعی : فصلنامه نانوساختارهای اپتوالکترونیکی
Mahmood Reza Dehghan
1
,
sara ahmadi
2
1 - Depatment of Chemistry,Firoozabad Branch,Islamic Azad University,Firoozabad,Iran
2 - Depatment of Chemistry,Firoozabad Branch,Islamic Azad University,Firoozabad,Iran
کلید واژه: DFT, Adsorption, Carbon monoxide, Electron Properties, Magnesium Nanostructure,
چکیده مقاله :
در این مطالعه ، محاسبات تئوری تابعی چگالی (DFT) برای
بررسی جذب مولکول CO (از طریق اتمهای O و C) در سطح نانوساختارهای Mg16M -
O2 (M = Be ، Mg و Ca) انجام شد ، M اتم مرکزی ، در
سطح نظریه CAM-B3LYP / 6- 311 + g (d). خصوصیات الکترونیکی نانوساختارهای Mg16M-O2 به
طور قابل توجهی تحت تأثیر جذب مولکول CO قرار گرفت. تجزیه و تحلیل NBO
انتقال بار از مولکول CO جذب شده به نانوساختار Mg16M-O2 را نشان داد. بر اساس
انرژی های جذب و آنتالپی ، یک
فرآیند شیمی جذب ترمودینامیکی مطلوب پیش بینی شد. مقادیر جذب و انرژی اتصال مولکول CO (از طریق
هر دو اتم C و C) بیش از نانوساختارهای Mg16M-O2 با افزایش
شعاع اتمی اتم مرکزی در ساختارهای نانو از طریق یک
واکنش شیمیایی و گرمازا ، . کمپلکس Mg16CaO2 ― CO با کمترین فاصله پیوند و
بیشترین انرژی جذب بیشترین تمایل به جذب
مولکول مونوکسیدکربن را نشان می دهد
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