Finite bias calculations to model interface dipoles in electrochemical cells at the atomic scale

TY - JOUR

T1 - Finite bias calculations to model interface dipoles in electrochemical cells at the atomic scale

AU - Hansen, Martin Hangaard

AU - Jin, Chengjun

AU - Thygesen, Kristian Sommer

AU - Rossmeisl, Jan

PY - 2016/6/30

Y1 - 2016/6/30

N2 - The structure of an electrochemical interface is not determined by any external electrostatic field, but rather by external chemical potentials. This paper demonstrates that the electric double layer should be understood fundamentally as an internal electric field set up by the atomic structure to satisfy the thermodynamic constraints imposed by the environment. This is captured by the generalized computational hydrogen electrode model, which enables us to make efficient first-principles calculations of atomic scale properties of the electrochemical interface.

AB - The structure of an electrochemical interface is not determined by any external electrostatic field, but rather by external chemical potentials. This paper demonstrates that the electric double layer should be understood fundamentally as an internal electric field set up by the atomic structure to satisfy the thermodynamic constraints imposed by the environment. This is captured by the generalized computational hydrogen electrode model, which enables us to make efficient first-principles calculations of atomic scale properties of the electrochemical interface.

U2 - 10.1021/acs.jpcc.6b00721

DO - 10.1021/acs.jpcc.6b00721

M3 - Journal article

SN - 1932-7447

VL - 120

SP - 13485

EP - 13491

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

IS - 25

ER -