Plane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface

الموضوعات : Journal of Physical & Theoretical Chemistry

F. Khazali ¹ , M. Gholami ² , K. Zare ³

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تاريخ الإرسال : 12 السبت , شعبان, 1436 تاريخ التأكيد : 12 السبت , شعبان, 1436 تاريخ الإصدار : 17 السبت , جمادى الأولى, 1431

الکلمات المفتاحية: NO adsorption, Cu(III) surface, OFT, Slab method,

ملخص المقالة :

Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were considered. Resultsspecified that the suitable site for NO adsorption in molecular foun is the Hollow FCC site, and molecularadsorption is more stable than dissociative adsorpnon energetically.