Catalytic effect of Ni and Cu embedded graphene surface on SO2 decomposition reaction
Yükleniyor...
Dosyalar
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Sakarya Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
SO2 decomposition reaction on Ni and Cu embedded graphene surfaces were investigated using density functional theory. Grime D2 correction was used for Van der Waals interactions that could be induced by the interactions between adsorbed structures and surface. Metal embedded graphene systems are more likely to be cheaper than according to their bulk state since less amount of metal atom are used, experimentally synthesizable. Firstly, the charge density on metal embedded systems and SO2 adsorbed on both surface was displayed with the electron density difference map and investigated with the Bader charge analysis. Then, the sequential dissociation of SO2 were systematically investigated. Finally, SOx molecules and their decomposed geometries were obtained and CINEB method were performed to find activation barriers related to SOx+yO. It is concluded that Cu embedded graphene surface is more favorable than Ni embedded graphene surface in terms of activation energetics. Cu-based graphene materials can be used as catalyst an efficient and cheap in SO2 decomposition.
Açıklama
Anahtar Kelimeler
Nickel-embedded Graphene, Copper-embedded Graphene, SO2 Decomposition, Single-atom Catalysis
Kaynak
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi (Sakarya University Journal of Science)
WoS Q Değeri
Scopus Q Değeri
Cilt
25
Sayı
4
