ArticleJournal of molecular modeling2016
N-H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies.
Article in Journal of molecular modeling, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
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- Boron nitride nanocage as drug delivery systems for chloroquine, as an effective drug for treatment of coronavirus disease: A DFT study.Inorganic chemistry communications · 2023Article
- Monitoring of COS, SOJournal of molecular modeling · 2023Article
- Exploring the emerging applications of the advanced 2-dimensional material borophene with its unique properties.RSC advances · 2022Review
- Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study.Journal of molecular modeling · 2022Article
- Shedding light on the optical and nonlinear optical properties of superalkali-doped borophene.Journal of molecular modeling · 2022Article
- A DFT study on the adsorption of DNA nucleobases on the CJournal of molecular modeling · 2021Article
- Electro-catalytic amplified sensor for determination of N-acetylcysteine in the presence of theophylline confirmed by experimental coupled theoretical investigation.Scientific reports · 2021Article
- Quasi-planar BJournal of molecular modeling · 2020Article
- Boron nanostructures obtainedNanoscale advances · 2020Article
- High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies.Journal of molecular modeling · 2020Article
- Structural, electronic, and energetic investigations of acrolein adsorption on BJournal of molecular modeling · 2020Article
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2 authors.
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Abstract
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.
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