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

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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

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

(doi: 10.1016/j.gca.2015.07.015)

Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface

J Cheng, X Liu, J VandeVondele, M Sprik

– Electrochimica Acta

(2015)

179,

658

(doi: 10.1016/j.electacta.2015.03.212)

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

(doi: 10.1080/00268976.2015.1066897)

Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles.

D Opalka, TA Pham, M Sprik, G Galli

– The Journal of Physical Chemistry B

(2015)

119,

9651

(doi: 10.1021/acs.jpcb.5b04189)

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

(doi: 10.1016/j.gca.2015.04.005)

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

– Journal of Physical Chemistry 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

– Accounts of chemical research

(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

– Angew Chem Int Ed Engl

(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)