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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.

Publications

Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory
J Geiger, M Sprik, M May
(2020)
Electromechanics of the liquid water vapour interface.
C Zhang, M Sprik
– Physical chemistry chemical physics : PCCP
(2020)
22,
10676
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
(2019)
123,
195501
Finite field formalism for bulk electrolyte solutions
SJ Cox, M Sprik
– The Journal of Chemical Physics
(2019)
151,
064506
Coupling of surface chemistry and electric double layer at TiO$_2$ electrochemical interfaces
C Zhang, J Hutter, M Sprik
– Journal of Physical Chemistry Letters
(2019)
10,
3871
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
(2019)
150,
041716
Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian
M Sprik
– Molecular Physics
(2018)
116,
3114
Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles
MM May, M Sprik
– New Journal of Physics
(2017)
20,
033031
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
(2017)
147,
104702
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
(2017)
20,
3040
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Research Group

Research Interest Groups

Telephone number

01223 336376

Email address

ms284@cam.ac.uk