• Fulltext

       

        Click here to view fulltext PDF


      Permanent link:
      https://www.ias.ac.in/article/fulltext/boms/043/0321

    • Keywords

       

      Water splitting; hydrogen evolution; molybdenum carbide; molybdenum nitride; density functional theory; electrolysis.

    • Abstract

       

      We have studied the electrolysis of water, by performing a combined experimental and theoretical study of the hydrogen evolution reaction (HER) capability of Mo$_2$C–Mo$_2$N composites. Experimentally, we have synthesized nanowires with varying Mo$_2$C:Mo$_2$N ratios. We have found that the composites show good HER activity in an acidic medium, that is superior to that of either pristine Mo$_2$C or Mo$_2$N. These experimental results are supported by ab initio density functional theory calculations. Interestingly, we find that it is vital to incorporate van der Waals corrections toaccurately reproduce the experimentally observed structural transition from an orthorhombic to tetragonal phase as $x$, the N concentration in Mo$_2$C$_{1-x}$N$_x$, is increased. By computing Gibbs free energy for H adsorption on Mo$_2$C$_{1-x}$N$_x$ surfaces, our calculations confirm the experimental finding that mixed systems have superior HER activity to pristine systems, withN-rich systems being most active.

    • Author Affiliations

       

      DEBDIPTO ACHARYA1 KASINATH OJHA2 NISHA MAMMEN1 3 PREETI DAGAR4 SOURAV MONDAL1 ASHOK K GANGULI2 4 SHOBHANA NARASIMHAN1

      1. School of Advanced Materials and Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore 560064, India
      2. Department of Chemistry, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India
      3. Department of Physics, Nanoscience Center, University of Jyva¨skyla¨, Jyva¨skyla¨ 40014, Finland
      4. Institute of Nano Science and Technology, Mohali, Punjab 160062, India
    • Dates

       
    • Supplementary Material

       
  • Bulletin of Materials Science | News

    • Dr Shanti Swarup Bhatnagar for Science and Technology

      Posted on October 12, 2020

      Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
      Chemical Sciences 2020

      Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
      Physical Sciences 2020

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.