N–H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies
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- 作者：Zahra Rostami ; Hamed Soleymanabadi
- 关键词：Graphene ; like ; Nanostructure ; Self ; interaction error ; Boron compound
- 刊名：Journal of Molecular Modeling
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：22
- 期：4
- 全文大小：1,587 KB
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Hamed Soleymanabadi (2)
1. Department of Chemistry, Payame Noor University (PNU), PO Box, 19395-3697, Tehran, Iran
2. Young Researchers and Elite Club, Shahre-Rey Branch, Islamic Azad University, Tehran, Iran - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Biomedicine
Molecular Medicine
Health Informatics and Administration
Life Sciences
Computer Application in Life Sciences - 出版者：Springer Berlin / Heidelberg
- ISSN：0948-5023
文摘
Ammonia N–H bond cleavage at metal-free substrates has attracted great attention because of its industrial importance. Here, we investigate the dissociative adsorption of ammonia onto the surface of a B36 borophene sheet by means of density functional theory calculations. We show that the N–H bond may be broken at the edges of B36 even at room temperature, regarding the small energy barrier of 14.1–19.3 kcal mol−1 at different levels of theory, and more negative Gibbs free energy change. Unlike basis set size, the kind of exchange correlation functional significantly affects the electronic properties of the studied systems. Also, by increasing the percentage of Hartree Fock (HF) exchange of density functionals, the activation and adsorption energies are lowered. A linear relationship between the highest occupied molecular orbital or lowest unoccupied molecular orbital of B36 borophene and the %HF exchange of functionals is predicted. Our work reveals that pure whole boron nanosheets may be promising metal-free materials in N–H bond cleavage, which would raise the potential application of these sheets.