Dissemination

PhD Manuscript

Synthèse, caractérisation et évaluation électrocatalytique de catalyseurs
plurimétalliques pour la cathode de la pile à combustible, by Styven Demilta LANKIANG. Delivered on August  30th, 2016 by Université of Poitiers, France. Download

Publications and conferences

Publication list.

  1. L. Xie, P. Brault, C. Coutanceau, A. Caillard, J. Berndt, E. Neyts, Efficient amorphous platinum catalyst cluster growth on porous carbon: A combined Molecular Dynamics and experimental study, Appl. Cat. B, 62 (2015) 21 – 26 Download
  2. V. Tripkovic, H. A. Hansen, J. Rossmeisl and T. Vegge, First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reduction, Phys. Chem. Chem. Phys., 17 (2015) 11647-11657 Download
  3. S. Lysgaard, J.S. G. Myrdal, H. A. Hansen and T.Vegge, A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction, Phys. Chem. Chem. Phys., 17 (2015), 28270-28276 Download
  4. S. Lankiang, M. Chiwata, S. Baranton, H. Uchida, C. Coutanceau, Oxygen reduction reaction at binary and ternary nanocatalysts based on Pt, Pd, Au. Electrochim. Acta 182 (2015) 131-142. Download
  5. Q. Fu, L. C. Colmenares Rausseo, U. Martinez, P. I. Dahl, J. M. Garcia Lastra, P. E. Vullum, I.-H. Svenum, and T. Vegge, Effect of Sb Segregation on Conductance and Catalytic Activity at Pt/Sb-doped SnO2 Interface: a Synergetic Computational and Experimental Study, ACS Applied Interfaces and Materials, 7 (2015) 27782-27795 Download
  6. P. Brault and E. Neyts, Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering, Catalysis Today 256 (2015) 3-12 Download
  7. P. Brault (invited review article), Review of low pressure plasma processing of proton exchange membrane fuel cell electrocatalysts, Plasma Process. Polym. 13 (2016) 10-18 Download
  8. C. Jennings, S. Lysgaard, H. A. Hansen, T. Vegge, Decoupling Strain and Ligand Effects in Ternary Nanoparticles for Improved ORR Electrocatalysis, Phys. Chem. Chem. Phys., 18, 24737-24745 (2016). Download
  9. P. Brault, C. Coutanceau, P. C. Jennings, T. Vegge, J. Berndt, A. Caillard, S. Baranton, S. Lankiang, Molecular dynamics simulations of PEMFC electrode ternary PtxPdyAuz nanocatalyst growth, Int. J. Hydrogen Energy. 41 (2016) 22589-22597 Download
  10. P.I. Dahl, L.C. Colmenares, A.O. Barnett, S. Lomas, P.E. Vullum, J.H. Kvello, J.R. Tolchard, S.M. Hanetho, T. Mokkelbost, Flame spray pyrolysis of tin oxide-based Pt catalysts for PEM fuel cell applications, MRS Advances, DOI: https://doi.org/10.1557/adv.2017.104, Published online: 30 January 2017, pp. 1-6
  11. S. Lankiang, S. Baranton, C. Coutanceau, Electrocatalytic behaviour towards oxygen reduction reaction of carbon supported PtxMyAuz (M = Ni, Cu, Co) binary and ternary catalysts, Electrochim. Acta 242 (2017) 287-299. Download
  12. Q. Fu, N. B. Halck, H. A. Hansen, J. M. Garcia-Lastra, T. Vegge, A Computational Study of Nb-doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport and Catalytic Properties, Chem. Mater. 29 (2017) 1641-1649. Download
  13. C. Jennings, S. Lysgaard, Jens S. Hummelshøj, T. Vegge and T. Bligaard, Machine Learning Accelerated Genetic Algorithms for Computational Materials Search (2017, submitted)

Conference communication list
Invited lectures

  1. C Coutanceau, Development of ternary catalysts for ORR: the European SMARTCat project, C. Coutanceau, S. Lankiang, M. Chiwata, S. baranton, 7th International Fuel Cell Workshop (IFCW2015), Kofu, Japan, 2015.
  2. Tejs Vegge, Computational methods for accelerated DFT-based design of next-generation energy materials , DICP Open Seminar, Dalian Institute of Chemical Physics (DICP), May 10th, 2017, China.
  3. Tejs Vegge, Computational Design of Nanoalloy Catalysts from DFT, Genetic Algorithms and Machine Learning, American Chemical Society 253th Annual Meeting, San Francisco, April 4-7th, 2017, Denmark.
  4. Tejs Vegge, Computational methods for accelerated DFT-based design of energy materials“, TUM Energy Colloquium, Technical University of Münich, November 8th, 2016, Germany.
  5. Tejs Vegge, Computational design of nanoalloys using DFT calculations, genetic algorithms and machine learning , 8th Multiscale Materials Modeling Conference (MMM 2016), October 10-14th, 2016, Dijon, France.
  6. Tejs Vegge, Genetic Algorithms and DFT for Accelerated Design of Nanoalloys, 230th ECS Meeting/Prime 2016, October 2-7th, 2016, Honolulu, USA.
  7. S. Baranton, S. Lankiang , D. Dru, J. Bigarré, P. Buvat, C. Coutanceau, Catalyst Design for Oxygen Reduction Reaction: Platinum Monometallic, Binary and Ternary Nanocatalyst, 232nd ECS Meeting, National Harbour (MD), USA, 2017.

Oral communications

  1. P. I. Dahl et al, Flame Spray Pyrolysis of Electrode Materials for Energy Applications », Material Research Society. Fall Meeting & Exhibit », Boston, USA, Nov. 30 – Dec. 5, 2014
  2. T. Vegge, Atomic-scale modeling in fuel cell, electrolyser and battery research“,The JESS Summer School, September 22-26th, 2014, Crete, Greece
  3. T. Vegge, Electrochemical Energy Storage and Electrofuels, The 2014 CAMD Summer School on Electronic Structure Theory and Materials Design, August 17-3rd, 2014, Technical University of Denmark, Denmark.
  4. T. Vegge, « Designing Nanoparticle Electrocatalysts for Sustainable Production of Synthetic Fuels, QuantumHagen 2014 – Modeling of Electronic Devices and Materials at the Nanoscale, July 1-3rd, 2014, University of Copenhagen, Denmark.
  5. S. Lankiang, S. Baranton, C. Coutanceau,Development of ternary Pt-based catalysts for ORR, S EERA Fuel Cells & Hydrogen Technologies JP, SP2: Catalyst and Electrodes, May 20-21, 2015, DTU/Risø Campus Roskilde, Danemark.
  6. S. Lankiang, S. Baranton, C. Coutanceau, Binary and ternary catalysts based on Pt, Au and Ni for the oxygen reduction reaction228th ECS Meeting, Phoenix, USA, 2015.
  7. S. Baranton, M. Chiwata, S. Lankiang, C. Coutanceau,Pt, Pd, Au Binary and Ternary Catalysts for the Oxygen Reduction Reaction 228th ECS Meeting, Phoenix, USA, 2015.
  8. T. Vegge, “Materials predictors and genetic algorithms for rational design of electrocatalytic nanoparticles” ICCP-9 conference (9th International Conference on Computational Physics) in Singapore, 7 – 11 Jan 2015
  9. P. Brault et al,  » Overview of SMARTCAT – Systematic, Material-oriented Approach using Rational design to develop break-Through Catalyst s for commercial automotive PEMFC », EFCD2015, La Grande Motte, France, Sept. 2015
  10. A. Oyarce, L.C. Colmenares, and M. Thomassen, Challenges and Opportunities of Doped Tin Oxides in Fuel Cell Electrodes EFCD2015, La Grande Motte, France, Sept. 2015
  11. S. Lankiang, J. Berndt, S. Baranton, A. Caillard, P. Brault, C. Coutanceau, Oxygen Reduction Reaction at Binary and Ternary Nanocatalysts Based on Pt, Ni and Au, PRiME 2016/230th ECS Meeting, Honolulu, USA, 2016.
  12. Dahl, Paul Inge, et al., FLAME SPRAY PYROLYSIS OF NANOSTRUCTURED MATERIALS, Supported Pt cathode catalysts for PEM fuel cells, International workshop Nano2021 FOXCET; 24/11/2016
  13. Dahl, Paul Inge, et al., Pt catalyst supported on tin oxides by flame spray pyrolysis for PEM fuel cells, MRS Fall Meeting 2016, Boston 29/11/2016
  14. Dahl, Paul Inge, et al., Supported catalyst particles for PEM fuel cells by one-step flame synthesis, EERA AMPEA Workshop, Oslo, 7/2/2017
  15. Dahl, Paul Inge et al, One-step flame synthesis of cathode catalyst nanoparticles supported on stable oxide material – example of Pt on ATO, European Fuel Cell Car Workshop, Orleans, 1/3/2017

                               Posters communications

  1. C. Coutanceau, S. Lankiang, M. Chiwata, S. Baranton, Binary and ternary catalysts based on platinum, nickel, cobalt for oxygen reduction reaction., 7th International Fuel Cell Workshop (IFCW2015), Kofu, Japan, 2015.
  2. C. Colmenares, P.I. Dahl, A. Oyarce, Qiang Fu, T. Vegge and P. Brault, Antimony Tin Oxide: From computational research to MEA manufacturing – challenges in the value chain » EFCD2015, La Grande Motte, France, Sept. 2015
  3. C. Coutanceau, Development of ternary catalysts for the oxygen reduction reaction, S. D. Lankiang, S. BarantonISE 2016, 67th annual Meeting ISE 2016, The Hague, The Netherlands.
  4. P. Brault et al, Molecular Dynamics Simulations of Plasma Sputtered Ultra-low Platinum Nanocatalyst Growth » EFCD2015, La Grande Motte, France, Sept. 2015
  5. C. Caillard, P. Brault, How to design catalytic nanocluster by magnetron-sputter gas-aggregation? European Fuel Cell Car Workshop, Orleans, 1/3/2017
  6. P. Brault et al, Understanding ternary PEMFC nanocatalyst atomic arrangement during growth and annealing: a Molecular Dynamics approach. European Fuel Cell Car Workshop, Orleans, 1/3/2017