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Research Article Open Access

DFT Study of Ca-adsorbed MoS2 Monolayer for Hydrogen Storage Application

Archana Sharma1, Anu1, Mushahid Husain1, Anurag Srivastava2, Mohd. Shahid Khan1*




 1Department of Physics, Jamia Millia Islamia, New Delhi 110025, India

2Advanced Material Research Group, CNT Lab, ABV-Indian Institute of Information Technology and Management, 

Adv. Mater. Proc., 2018, 3 (1), 25-30

DOI: 10.5185/amp.2018/706

Publication Date (Web):01 January 2018

Copyright © IAAM-VBRI Press


Surface metal adsorption on 2D structures is demonstrated to be an effective tool for improving hydrogen storage capacity. In the current work, the behavior of Ca atom adsorption on monolayer MoS2 is studied and subsequently its hydrogen storage capacity is investigated computationally using van der Waals (vdW) revised Density Functional Theory. It is found that the Ca binds strongly with the MoS2 monolayer without being clustered, leading to high hydrogen storage capacity. It is further shown that five hydrogen molecules to each Ca atom can be adsorbed with the average adsorption energy of 0.23eV per hydrogen molecule, indicating it to be a good choice for reversible adsorption/desorption of H2 molecules at ambient conditions. It is revealed that hybridizations between s orbitals of H2 and p orbitals of S are also responsible for adsorption mechanism, along with coulomb interactions. It is demonstrated that a steady and uniform high Ca coverage can be achieved without clustering and with enhanced binding energy which can be used as high hydrogen capacity storage system. Copyright © 2018 VBRI Press.


Hydrogen storage, MoS2, monolayer, adsorption, DFT, Ca.