Adsorption Behaviour of CO Molecule on Mg16M—O2 Nanostructures (M=Be, Mg, and Ca): A DFT Study

Journal of Optoelectronical Nanostructures

مقاله 1، دوره 6، شماره 1 - شماره پیاپی 21، فروردین 2021، صفحه 1-20   

نوع مقاله: Articles

شناسه دیجیتال (DOI): 10.30495/jopn.2021.4538

نویسندگان

Mahmood Reza Dehghan؛ sara ahmadi^*

Depatment of Chemistry,Firoozabad Branch,Islamic Azad University,Firoozabad,Iran

تاریخ دریافت: 13 دی 1399،  تاریخ بازنگری: 21 فروردین 1400،  تاریخ پذیرش: 24 فروردین 1400 

چکیده

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

کلیدواژه‌ها

Adsorption؛ Carbon Monoxide؛ DFT؛ Electron Properties؛ Magnesium Nanostructure

مراجع

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