TY - JOUR ID - 16074 TI - DFT Study of Ca-adsorbed MoS<sub>2</sub> Monolayer for Hydrogen Storage Application JO - Advanced Materials Proceedings JA - AMP LA - en SN - 2002-4428 AU - Sharma, Archana AU - ., Anu AU - Husain, Mushahid AU - Srivastava, Anurag AU - Shahid Khan, Mohd. AD - Department of Physics, Jamia Millia Islamia, New Delhi 110025, India AD - Advanced Material Research Group, CNT Lab, ABV-Indian Institute of Information Technology and Management, Y1 - 2018 PY - 2018 VL - 3 IS - 1 SP - 25 EP - 30 KW - Hydrogen storage KW - MoS2 KW - monolayer KW - adsorption KW - DFT KW - Ca DO - 10.5185/amp.2018/706 N2 - 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&nbsp;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 &copy; 2018 VBRI Press. UR - https://amp.iaamonline.org/article_16074.html L1 - https://amp.iaamonline.org/article_16074_25ff06d2d156dc85547b5a1261aa9499.pdf ER -