Toward the Rational Design of Molecular Electrocatalysts for Production of H2 and Oxidation of H2

New Ni-based bio-inspired homogeneous electrocatalysts developed at PNNL show promise for interconverting electricity and molecular H₂. By using ab-initio molecular dynamics, free energy calculations and microkinetic modeling, it will be shown that, to promote high catalytic rates and reduce the overpotential, a precisesly controlled proton delivery must be achieved.