Published Paper Details:

The severe operating conditions and requirement for highly potent and efficient electrocatalysts make the hydrogen evolution process (HER) in direct seawater electrolysis a major problem. In this work, (Mo) will be doped into a platinum-cobalt (PtCo) matrix to improve the catalytic activity of a new PtCoMo electrocatalyst for HER. The PtCoMo structure was optimized using the Atomic Simulation Environment (ASE) GUI, and its electronic characteristics were examined using Density of States (DOS) calculations with the Fermi level set to 0 eV. Minimal lattice deformation was seen in the optimized PtCoMo structure, suggesting that Mo was well incorporated into the PtCo matrix. The d-band center shifted closer to the Fermi level and the density of states near it increased, according to DOS analysis. The calculated binding energy of -2.8 eV indicates a strong interaction between Mo and the PtCo matrix, confirming the stability of the doped structure. Furthermore, the Gibbs free energy calculations demonstrated improved thermodynamic stability of PtCoMo at room temperature compared to undoped PtCo. The self-supported Pt-Co-Mo electrode presents outstanding HER activity, which only requires extremely low overpotentials of 179.2 mV and 194.1 mV to reach a large current density of 2000 mA cm-2 in 1 M KOH and 1 M KOH seawater, respectively, for overall water splitting, cell voltages down to 1.50 V and 1.51 V are necessary to drive 10 mA cm-2 in 1 M KOH and alkaline seawater, respectively.