The nanoscale structure of the Pt-water double layer under bias revealed

Atomistic mass and charge distribution at electrified interfaces play a key role in electrochemical phenomena of huge technological relevance for energy production conversion. However, spite its importance, the structure double layer nanoscale is still to large extent unknown, even Pt-water, most fundamental interface. Using new, general ab initio methodology model charged electrodes, we simulate atomistic Pt-water response an applied potential, realistic solution conditions. We evaluate interface capacitance absolute electrode potential three states electrode. reveal that polarisation induces interfacial electronic spillover oscillation, changes surface coverage first adsorbed water layer. Since molecules this are all found be equally charged, dipole strongly affected by such change coverage, while reorientation becomes relevant only from second Our findings will essential develop highly models catalytic processes