A COMPUTATIONAL DENSITY FUNCTIONAL THEORY INVESTIGATION OF THE INTERACTION OF BORON NITRIDE NANOSHEETS WITH MULTIPLE MOLECULAR HYDROGENS

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A COMPUTATIONAL DENSITY FUNCTIONAL THEORY INVESTIGATION OF THE INTERACTION OF BORON NITRIDE NANOSHEETS WITH MULTIPLE MOLECULAR HYDROGENS

In this study, the adsorption of molecular hydrogens (H2) on boron nitride (BN) frameworks was investigated using the density functional theory (DFT) technique. The results of optimized geometric structures revealed that molecular hydrogens were favourably adsorbed on top of nitrogen atoms in the BN...

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Bibliographic Details
Published in:	Malaysian Journal of Science
Main Author:	Toh P.-L.; Naqvi S.A.A.S.; Wang S.-M.; Lim Y.-C.; Ang L.-S.; Ching L.
Format:	Article
Language:	English
Published:	Malaysian Abstracting and Indexing System 2023
Online Access:	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85183849708&doi=10.22452%2fmjs.vol42no3.2&partnerID=40&md5=607d34b35e5dab55b0d92be5cce7a583

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