Computational data of molybdenum disulfide/graphene bilayer heterojunction under strain

The data presented in this paper refer to the research article “Dry and Hydrated Defective Molybdenum Disulfide/Graphene Bilayer Heterojunction Under Strain for Hydrogen Evolution from Water Splitting: A First-principle Study”. Here, we present the Density Functional Theory (DFT) data used to genera...

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Bibliographic Details

Published in:	Data in Brief
Main Authors:	Nicholas Dimakis, Sanju Gupta, Razeen Wadud, Muhammad I. Bhatti
Format:	Article
Language:	English
Published:	Elsevier 2022-06-01
Subjects:	DFT Heterostructures QTAIM NCI
Online Access:	http://www.sciencedirect.com/science/article/pii/S2352340922002657