The format of the workshop will be one day devoted to tutorial lectures on Monday 9th of July followed by research presentations and other activities from Tuesday 10th of July to Thursday 12th of July.

All invited and contributed talks are 40 minutes and 20 minutes long, respectively (including Q&A). All the presentations will take place in room U119 in the U wing of the Aalto University main building (Otakaari 1); the poster session and coffee breaks will take place in the nearby open area. Check out a more detailed account of the workshop venue.

Monday 9th July Tuesday 10th July Wednesday 11th July Thursday 12th July
9:00 – 9:30 Registration, welcome and coffee Registration, welcome and coffee Coffee Coffee
9:30 – 10:30 Tutorial 1:

Axel Gross, Electrochemistry at electrode/electrolyte interfaces from first principles (abstract). Download presentation.

Session 1: Electrochemical Interface I
Chaired by Miguel Caro

9:30 – 10:10
Víctor Climent (invited), Investigation of interfacial parameters with Pt single crystal electrodes (abstract)

10:10 – 10:30
Marie-Pierre Gaigeot (contributed), Oxide/water interfaces characterized by ab initio molecular dynamics simulations: making the link between structure and SFG spectroscopy, and beyond (abstract). Download presentation.

Session 5: New methodologies II
Chaired by Jarvist Moore Frost

9:30 – 10:10
Vladimir Tripkovic (invited), Modelling electrochemical reactions: concepts, methods and challenges (abstract)

10:10 – 10:30
Kiran George (contributed), Integrated modeling of multistep reactions at photo-electrochemical interfaces by combining DFT and non-linear state-space modeling (abstract)

Session 9: Charge transfer I
Chaired by Vladimir Tripkovic

9:30 – 10:10
Alexander Soudackov (invited), Modeling Electrochemical Proton-Coupled Electron Transfer Reactions at Metal Electrodes: Spanning Adiabatic and Nonadiabatic Regimes (abstract). Download presentation.

10:10 – 10:30
Guillaume Jeanmairet (contributed), Using Molecular Density Functional Theory to study electron transfer reaction in water (abstract)

10:30 – 11:00 Break Break Break Break
11:00 – 12:00 Tutorial 2:

Hannes Jónsson, Calculations of the effect of applied voltage on the mechanism and rate of reactions

Session 2: Electrochemical Interface II
Chaired by Tomi Laurila

11:00 – 11:40
Axel Gross (invited), Taking the electrochemical environment appropriately into account in the first-principles atomistic description of electrode/electrolyte interfaces (abstract). Download presentation.

11:40 – 12:00
Daria Ruth Galimberti (contributed), Molecular organization at charged solid-water interfaces: vSFG χ(2)(ω)signal, χ(3)(ω) contribution and how to use them for revealing interfacial structures (abstract)

Session 6: Electrocatalysis I
Chaired by Marie-Pierre Gaigeot

11:00 – 11:40
Lee-Ping Wang (invited), Quantum chemical studies of redox properties and catalytic mechanism of a four-center iron CO2 reduction electrocatalyst (abstract)

11:40 – 12:00
Garold Murdachaew (contributed), Oxygen evolution reaction on nitrogen-doped carbon nanotubes (abstract)

Session 10: Charge transfer II
Chaired by Lee-Ping Wang

11:00 – 11:40
Nico Holmberg (invited), Constrained DFT and its applications in electrochemistry (abstract)

11:40 – 12:00
Marko Melander (contributed), Describing charge transfer kinetics in batteries and electrocatalytic systems with DFT (abstract)

12:00 – 14:00 Lunch at MAUKAS Lunch at MAUKAS Lunch at MAUKAS Lunch at MAUKAS
14:00 – 15:00 Tutorial 3:

Wolfgang Schmickler, Electron transfer in electrocatalysis (abstract)

Session 3: Electrochemical Interface III
Chaired by Elizabeth Santos

14:00 – 14:40
Mira Todorova (invited), Stability and reactivity of solid/liquid interfaces from ab initio calculations (abstract)

14:40 – 15:00
Jiabo Le (contributed), Modelling metal electrolyte interfaces from density functional theory based molecular dynamics (abstract)

Session 7: Electrocatalysis II
Chaired by Maxime van den Bossche

14:00 – 14:40
Egill Skúlason (invited), Calculations of product selectivity in electrochemical CO2 and N2 reduction (abstract)

14:40 – 15:00
Jan Kloppenburg (contributed), Adsorbs on MBE-grown IrO2 (abstract)

Session 11: Nanostructures I
Chaired by Kari Laasonen

14:00 – 14:40
Wolfgang Schmickler (invited), Ions in nanostructures (abstract)

14:40 – 15:00
Reinhard Maurer (contributed), Electrochemically-driven metal nanoparticle nucleation and growth (abstract)

15:00 – 15:30 Coffee break Coffee break Coffee break Coffee break
15:30 – 16:30 Tutorial 4:

Mira Todorova, Insights into electrochemical problems from the perspective of semiconductor defect chemistry (abstract)

Session 4: New methodologies I
Chaired by Donato Fantauzzi

15:30 – 16:10
Timo Jacob (invited), Multi-scale modeling of electrochemical systems and processes (abstract)

16:10 – 16:30
Assil Bouzid (contributed), Modelling electrochemical processes through constant Fermi-level molecular dynamics (abstract)

Session 8: Electrocatalysis III
Chaired by Garold Murdachaew

15:30 – 16:10
Alexander Bagger (invited), Electrochemical CO2 and CO reduction, a complex and interface depended reaction (abstract)

16:10 – 16:30
Francesco Ambrosio (contributed), pH-dependent surface chemistry and catalytic reaction pathway from first-principles (abstract)

Session 12: Nanostructures II
Chaired by Hannes Jónsson

15:30 – 16:10
Elizabeth Santos (invited), Nanostructures on metallic supported graphene: potential applications in an electrochemical environment (abstract)

16:30 – 17:00 Snacks and drinks are served Snacks and drinks are served Coffee
17:00 – 19:00 2-minute poster presentations followed by poster session Rump sessions in parallel (separate rooms):

Beyond the computational hydrogen electrode?
(Room U119, chaired by Marko Melander)

How do we (technically) include vibration/entropic, solvation and pH effects?
(Room U121b, chaired by Jan Kloppenburg)

Posters stay up

Rump sessions in parallel (separate rooms):

How to Model the Oxygen Evolution at the Solid-liquid Interface?
(Room U119, chaired by Xueqing Zhang)

Quantum corrosion – tight-binding with open boundaries
(Room U121b, chaired by Jarvist Moore Frost)

Posters stay up

19:00 – 22:00 Dinner at Fat Lizard Restaurant