6th TYC Energy Materials workshop: Modelling Energy Interfaces

The Thomas Young Centre for the theory and simulation of materials and molecules in London is organising the TYC 6th Energy Materials workshop with focus on modelling energy interfaces. The workshop will feature a range of invited talks as well as oral presentations and posters. In addition to invited talks, we invite applications for contributed talks (20 + 5 minutes).
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6th TYC Energy Materials workshop: Modelling Energy Interfaces

14 December 2022 @ 9:00 am 16 December 2022 @ 5:00 pm

Sponsored in part by the EPSRC-JSPS Core-to-Core Collaborations in Advanced Functional Materials: EP/R034540/1 Defect Functionalized Sustainable Energy Materials: From Design to Devices Application


EPSRC grant: Discovering twisted bilayer materials with strong electron correlations: EP/S025324/1

Format: in-person

Venue: Wellcome Collection, 183 Euston Road, London, NW1 2BE

Registration: Early-bird registration deadline: 15 October 2022, registration fee: 150 pounds; regular registration deadline: 30 November 2022, registration fee: 200 pounds. Registration covers lunches on Dec. 14/15/16, dinner & drinks at the poster session as well as refreshments during breaks; register via the ‘Register’ button below:

Abstract submission: deadline for poster abstract submissions is 15 October; submit your abstracts via this link:

Developing an efficient and sustainable energy technology remains one of the key global challenges, but this requires advances in the understanding of energy materials. Materials modelling can provide atomic-scale insights, but applying these techniques to realistic in-operando interfaces is challenging.

In this workshop, we bring together leading theorists and experimentalists for three days of invited and contributed talks and poster sessions, to discuss the current state-of-the-art in modelling interfaces and outline future directions guided by experimental and technological needs. 

The workshop will take a place at the Wellcome Collection located in the heart of London, a beautiful venue which also hosts a famous museum (https://wellcomecollection.org/) exploring the history of medical artefacts.

Directions to the Wellcome Collection

Preliminary programme:

Wednesday 14 December

9.00 am: welcome
Session 1: Tutorials
9.30 am: Kirk Bevan (McGill University) – The Physics of Electrochemical Interfaces
10.30 am: coffee & snacks
11.00 am: Jun Chen (Xiamen University) – Molecular materials dynamics from AIMD to AI^2MD

12.00 pm: lunch

Session 2: structure & stability of interfaces
1.30 pm: Karsten Reuter (Fritz-Haber Institute) – Out of the crystalline comfort zone: atomistic modelling of operando energy conversion systems
2.10 pm: Chiara Gattinoni (London South Bank University) – Strain-driven dissociation of water (incipient) ferroelectrics
2.35 pm: coffee & snacks
3.00 pm: Bilge Yildiz (MIT) – Atomic and electronic structure and hydrogen interactions at the Al2O3/Al interface quantified by ab initio grand canonical Monte Carlo
3.40 pm: Joe Pitfield (University of Exeter) – A-RAFFE: The search for new materials at interfaces
4.05 pm: Stefan Bromley (University of Barcelona/ICREA) – An unconstrained approach to systematic structural and energetic screening of materials interfaces
4.30 pm: panel discussion led by Jochen Blumberger (UCL), Mary Ryan (Imperial)
5.30 pm: poster session including dinner & drinks

Thursday 15 December

Session 3: modelling electrified interfaces
9.00 am: Jan Rossmeisl (University of Copenhagen) – Electrocatalysis on high entropy alloys
9.40 am: Margherita Buraschi (Imperial College London) – Efficient electron open boundaries for electrochemical applications
10.05 am: Kevin Rosso (Pacific Northwest National Laboratory) – Advances in understanding the dynamics of electrical polarization at mineral/water interfaces
10.30 coffee & snacks
11.00 am: Marc Koper (Leiden University) – New models for the platinum-electrolyte interface
11.40 am: Matthew Darby (Imperial College London – Towards the development of a realistic model of the electrified Pt-water interface
12.05 am: Nicodemo Di Pasquale (Brunel University London) – A coupled constant potential/quantum mechanical/molecular dynamics simulation for the description of the graphite-electrolyte double layer

12.30 pm: lunch

Session 4: chemical reactions at interfaces
1.30 pm: Kristina Tschulik (Ruhr-Universitaet Bochum) – Exploring the metal/electrolyte interface by single nanoparticle electrochemistry
2.10 pm: Marko Melander (University of Jyväskylä) – Simulating electrochemical (proton-coupled) electron transfer kinetics under constant potential conditions
2.35 pm: coffee & snacks
2.55 pm: Karoliina Honkala (University of Jyväskylä) – Influence of reaction conditions on modeling electrocatalysis
3.35 pm: Masaaki Kitano (Tokyo Institute of Technology) – Oxynitride-Hydrides as catalysts for ammonia synthesis
4.00 pm: panel discussion led by Alexei Kornyshev (Imperial) and Clotilde Cucinotta (Imperial)

Friday 16 December

Session 5: electronic excitations at interfaces
9.00 am: Marco Favaro (Helmholtz Zentrum Berlin) – In situ investigations of solid/liquid electrified interfaces using ambient pressure HAXPES
9.40 am: Santosh Kumar (Diamond Light Source)Development of liquid and electrochemical cells for in-situ NAP XPS/NEXAFS investigation
10.05 am: Simone Piccinin (Instituto Officina dei Materiali, Trieste) – Surface hole accumulation drives multielectron water oxidation on hematite photoanodes
10.30 am: coffee & snacks
10.50 am: Alfredo Pasquarello (EPFL) – Band alignment, surface coverage and charge transfer at semiconductor-water interfaces
11.55 am: Hideo Hosono (Tokyo Institute of Technology) – Extension of electride concept: electro-active space in crystals

12.35 pm: lunch

Session 6: energy conversion with 2D and layered materials
2.00 pm: Cecilia Mattevi (Imperial) – A platform of 3D printed energy storage devices to power wearable sensors
2.40 pm: Natalia Martsinovich (University of Sheffield) – Modelling chemically bonded TiO2/graphene photocatalytic interfaces
3.05 pm: coffee & snacks
3.30 pm: Arkady Krasheninnikov (Helmholtz Zentrum Dresden-Rossendorf) – Single and multi-layers of alkali metal atoms inside graphene and MoS2 bilayers as well as their heterostructures: a systematic first-principles study
4.10 pm: end of conference

Johannes Lischner

Clotilde Cucinotta – Imperial College London
Johannes Lischner – Imperial College London
Alex Shluger – University College London
Karen Stoneham – University College London
Martijn Zwijnenburg – University College London

Suggested hotels:

Grange Hotels:
The Clarendon
The Beauchamp
The Portland
The Buckingham
Blooms Hotel
The White Hall Hotel
Holiday Inn London – Bloomsbury
Holiday Inn Regents Park Hotel
The Academy Hotel
Ambassadors Bloomsbury Hotel
Radisson Edwardian
Kenilworth Hotel
Thistle Bloomsbury Park