skip to content

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

Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water
C Zhang, J Hutter, M Sprik
– J Phys Chem Lett
(2016)
7,
2696
Computing the dielectric constant of liquid water at constant dielectric displacement
C Zhang, M Sprik
– Physical Review B
(2016)
93,
144201
Density Functional Theory Calculation of the Band Alignment of (101̅0) In(x)Ga(1-x)N/Water Interfaces.
AC Meng, J Cheng, M Sprik
– The Journal of Physical Chemistry B
(2016)
120,
1928
Interplay between trapped electronic states and protons at the TiO2 water interface
J Cheng, M Sprik
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251,
Interfacial structures and acidity of edge surfaces of ferruginous smectites
X Liu, J Cheng, M Sprik, X Lu, R Wang
– Geochimica et Cosmochimica Acta
(2015)
168,
293
Reductive Hydrogenation of the Aqueous Rutile TiO 2 (110) Surface
J Cheng, X Liu, J VandeVondele, M Sprik
– Electrochimica Acta
(2015)
179,
658
The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction
C Drechsel-Grau, M Sprik
– Molecular Physics
(2015)
113,
2463
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles
D Opalka, TA Pham, M Sprik, G Galli
– J Phys Chem B
(2015)
119,
9651
Temperature dependence of interfacial structures and acidity of clay edge surfaces
X Liu, X Lu, J Cheng, M Sprik, R Wang
– Geochimica et Cosmochimica Acta
(2015)
160,
91
Molecular simulation study of hydrated Na-rectorite.
J Zhou, ES Boek, J Zhu, X Lu, M Sprik, H He
– Langmuir
(2015)
31,
2008
  • <
  • 3 of 23
  • >

Research Group

Research Interest Groups

Telephone number

01223 336376

Email address

ms284@cam.ac.uk