Dear Colleagues,

The registration deadline (Oct. 15) for the 6^th Energy Materials workshop of the Thomas Young Centre is approaching fast!

Register here:

https://thomasyoungcentre.org/event/6th-tyc-energy-materials-workshop-modelling-energy-interfaces/

The workshop is focused on the modelling of interfaces in energy materials and will take place at the beautiful Wellcome Collection in the heart of London on Dec. 14-16, 2022. We have a great lineup of invited and contributed talks (see full programme below) and are still accepting applications for posters (deadline also Oct. 15). 

We hope to see you in London in December!

Sincerely,

Johannes Lischner, Karen Stoneham, Clotilde Cucinotta, Martijn Zwijnenburg and Alex Shluger

December 14

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) and Mary Ryan (Imperial)

5.30 pm: poster session including dinner & drinks

December 15

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 am: 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

2.50 pm: Karoliina Honkala (University of Jyväskylä) – Influence of reaction conditions on modelling 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)

December 16

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

11.30 am: Debayan Mondal (S. N. Bose National Centre for Basic Sciences) – Shape controlled emissive properties of Mn-doped CsPbBr3

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) – TBA

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