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Yusuf Hamied Department of Chemistry


Physical chemistry of electrochemical interfaces

The interface between an electrode and electrolytic solution is a location of strong interaction between chemistry and physics. The adsorption/dissolution and oxidation/reduction of chemical species is controlled by the physics of excess charge accumulated at both sides of the interface. The theoretical and computational tools to investigate these two aspects tend however to be different. The chemistry normally requires the atomistic detail of realistic force fields or electronic structure calculation. The physics can be studied using more elementary particle models or continuum theory focusing instead on the thermodynamics and statistical mechanics of non-uniform systems. Here a consistent theoretical treatment is crucial. An example is the interaction between the electrostatic forces at charged interfaces and stress, both in the solution and solid electrode. This is the field of thermo-electromechanics, which recently has become the main subject of my research interests after a long period of working on atomistic modelling of electrochemical interfaces.


Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory
J Geiger, M Sprik, M May
Electromechanics of the liquid water vapour interface.
C Zhang, M Sprik
– Physical chemistry chemical physics : PCCP
Simulating electrochemical systems by combining the finite field method with a constant potential electrode
T Dufils, G Jeanmairet, B Rotenberg, M Sprik, M Salanne
– Physical Review Letters
Finite field formalism for bulk electrolyte solutions
SJ Cox, M Sprik
– The Journal of Chemical Physics
Coupling of surface chemistry and electric double layer at TiO$_2$ electrochemical interfaces
C Zhang, J Hutter, M Sprik
– Journal of Physical Chemistry Letters
Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
T Sayer, M Sprik, C Zhang
– Journal of Chemical Physics
Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian
M Sprik
– Molecular Physics
Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles
MM May, M Sprik
– New Journal of Physics
Charge compensation at the interface between the polar Na-Cl(111) surface and a NaCl aqueous solution
T Sayer, C Zhang, M Sprik
– The Journal of Chemical Physics
Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water
T Joutsuka, T Hirano, M Sprik, A Morita
– Physical Chemistry Chemical Physics
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