• NISHA MAMMEN

      Articles written in Bulletin of Materials Science

    • Enhanced hydrogen evolution reactivity on Mo$_2$C–Mo$_2$N composites

      DEBDIPTO ACHARYA KASINATH OJHA NISHA MAMMEN PREETI DAGAR SOURAV MONDAL ASHOK K GANGULI SHOBHANA NARASIMHAN

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      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.

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