بررسی جذب و تفکیک مولکول‌های آب برروی گرافن آلاییده شده با بور وآلومینیوم

نوع مقاله : مقاله پژوهشی

نویسندگان

گروه شیمی فیزیک، دانشکده شیمی، دانشگاه دامغان، دامغان، ایران

10.22036/cr.2020.197592.1086

چکیده

در این کار پژوهشی از گرافن آلاییده شده با آلومینیوم و بور به عنوان یک جاذب و کاتالیزور برای تفکیک مولکول‌های آب و تولید هیدروژن استفاده شده است. مطالعات بر اساس تئوری تابعیت چگالی، روش 6-311G/ m062xو با استفاده از نرم افزار گاوسین 09 انجام شده است. برهمکنش دو مولکول آب به ترتیب بر روی نانوصفحه‌های مذکور مورد بررسی قرار گرفت. برای این منظور، مسیر واکنش تفکیک تنها مولکول آب جذب شده به صورت خودبخودی بر روی آلومینیوم نانوصفحات آلاییده شده، مورد مطالعه قرار گرفت. سطوح انرژی پتانسیل مربوط به مولکول آب و نانوصفحه‌های مذکور نیز در این راستا مورد بررسی قرار گرفت. برای هر دو نانوصفحه فرآیند جذب مولکول آب، خودبخودی و از نوع شیمیایی بود. فرآیند تفکیک آب در دو مرحله با شکستن دو پیوند هیدروژن- اکسیژن مولکول آب انجام شد. تغییرات آنتالپی، انرژی فعالسازی و تغییرات انرژی آزاد گیبس برای مسیر واکنش تفکیک مولکول آب محاسبه گردید. نتایج نشان دادند که تعداد و موقعیت اتم‌های بور تاثیر غیر مستقیم بر میزان خودبخودی بودن فرآیند جذب و تفکیک مولکول آب دارند.

چکیده تصویری

بررسی جذب و تفکیک مولکول‌های آب برروی گرافن آلاییده شده با بور وآلومینیوم

کلیدواژه‌ها


عنوان مقاله [English]

Investigation of adsorption and decomposition of water molecules on Al & B doped graphene

نویسندگان [English]

  • Milad Ghanbari
  • Sadegh Afshari
  • S. Ahmad Nabavi Amri
School of Chemistry, Damghan University, Damghan, Iran
چکیده [English]

In this study, aluminum and boron doped graphene has been used as adsorbent and catalyst to decompose water molecules in order to hydrogen production. The study has been done by density function theory and m062x/6-311G method using Gaussian 09 package. The interaction of two water molecules on mentioned nano sheets have been investigated, respectively. In order, the reaction pathway of the only spontaneous adsorbed water molecule decomposition has been studied. Also, the potential energy surfaces of water molecule and mentioned nano sheets have been surveyed. The water molecule adsorption was chemically and spontaneously for both nano sheets. The decomposition process of water molecule has been done in two steps by dissociation of two oxygen-hydrogen bond. The change of enthalpy, activation energy and change of Gibbs free energy for pathway of water decomposition has been calculated. The results shown that the number and position of boron atoms effect on the spontaneity of adsorption and decomposition process for water molecule, indirectly.

کلیدواژه‌ها [English]

  • graphene
  • Nano Catalyst
  • Hydrogen production
  • Water
  • Density functional theory
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