Professor Michiel Sprik | Page 4 | Yusuf Hamied Department of Chemistry

skip to content

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

Molecular Simulation Study of Hydrated Na-Rectorite

J Zhou, ES Boek, J Zhu, X Lu, M Sprik, H He

– Langmuir

(2015)

31,

2008

(doi: 10.1021/la503900h)

Aqueous Transition-Metal Cations as Impurities in a Wide Gap Oxide: The Cu²⁺/Cu⁺ and Ag²⁺/Ag⁺ Redox Couples Revisited

X Liu, J Cheng, M Sprik

– J Phys Chem B

(2014)

119,

1152

(doi: 10.1021/jp506691h)

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

J Cheng, X Liu, J VandeVondele, M Sulpizi, M Sprik

– Acc Chem Res

(2014)

47,

3522

(doi: 10.1021/ar500268y)

Frontispiece: Aligning Electronic and Protonic Energy Levels of Proton‐Coupled Electron Transfer in Water Oxidation on Aqueous TiO2

J Cheng, X Liu, JA Kattirtzi, J VandeVondele, M Sprik

– Angewandte Chemie (International ed. in English)

(2014)

53,

n/a

(doi: 10.1002/anie.201484561)

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

X Liu, J Cheng, M Sprik, X Lu, R Wang

– Geochimica et Cosmochimica Acta

(2014)

140,

410

(doi: 10.1016/j.gca.2014.05.044)

Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO2

J Cheng, X Liu, JA Kattirtzi, J VandeVondele, M Sprik

– Angewandte Chemie International Edition

(2014)

53,

12046

(doi: 10.1002/anie.201405648)

The ionization potential of aqueous hydroxide computed using many-body perturbation theory.

D Opalka, TA Pham, M Sprik, G Galli

– J Chem Phys

(2014)

141,

034501

(doi: 10.1063/1.4887259)

The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation

J Cheng, M Sprik

– Journal of Physics Condensed Matter

(2014)

26,

244108

(doi: 10.1088/0953-8984/26/24/244108)

Solute-Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory.

D Opalka, M Sprik

– J Chem Theory Comput

(2014)

10,

2465

(doi: 10.1021/ct5002889)

Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface

J Cheng, J Vandevondele, M Sprik

– Journal of Physical Chemistry C

(2014)

118,

5437

(doi: 10.1021/jp500769q)