Conversion of methane to methanol on C-doped boron nitride: A DFT study
Yükleniyor...
Dosyalar
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
Computational modeling of the methane-to-methanol catalytic conversion reaction on the carbon-boron nitride nanosheet (C-BNN) was reported with the density functional theory. The charge density on C-BNN was displayed with the electron density difference map and investigated with the Bader charge analysis. The reaction mechanism was constituted according to the Eley Rideal model. CH4 ? CH3OH conversion reaction were analyzed through the interaction of CH4 with O or O2 on the surface. The calculated energy barrier of the CH4 + O* ? CH3OH and CH4 + O2 ? CH3OH + O on C-BNN is 0.97 eV and 0.20 eV respectively. Our calculation results showed that the C-BNN surface was a highly active catalyst for the conversion reaction of methane to methanol. This information can provide different strategies for new catalyst researches with low cost and high catalytic activity.
Açıklama
Anahtar Kelimeler
Adsorption, BN Sheet, C-BN Sheet, DFT, Methane Conversion Mechanism
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q2
Cilt
1202
Sayı
-
