Constant chemical potential approach for quantum chemical calculations in electrocatalysis

• Wolfgang B. Schneider and
• Alexander A. Auer

Beilstein J. Nanotechnol. 2014, 5, 668–676, doi:10.3762/bjnano.5.79

• with the common implicit solvent models this scheme can become a powerful tool, especially for the investigation of omnipresent non-faradaic effects in electrochemistry. Keywords: density functional theory; electrocatalysis; electrochemistry; electronic strutcture theory; nanoparticles; quantum