Deliverables
Task 6.4: Completed MODA tables (templates by EMMC) of the applied simulation methods and physical models (0.2 person months).
Task 3.1: Report or paper describing a quantitative comparison between HAADF STEM imaging, high-resolution TEM and compositional mapping of size-selected Pt-M (M = Fe, Ni, Co) binary clusters on carbon and oxide supports (18 person months).
Task 1.2: Report or paper on bimetallic Pt-M cluster geometries (12 person months).
Task 3.2: Report or paper describing a quantitative comparison between HAADF STEM imaging, high-resolution TEM and compositional mapping of size-selected binary TM clusters (non-PGM) on carbon and oxide supports. (10 person months)
Task 3.4: Routine electron microscopy characterization and elemental analysis of transition metal phosphide nanoparticles (9 person months).
Task 5.2: Report on industrial cross-check (6 person months).
Task 4.5: Report or paper on the HER/OER performance of scaled-up carbon-supported catalyst powders and self-supported cathodes and anodes (15 person months).
Tasks 1.3 and 1.4: Final report on materials screening activities (13 person months).
Task 1.2: Report or paper on transition metal sulphide and phosphide cluster geometries (14 person months).
Tasks 4.1 and 4.3: Report or paper on the propyne semihydrogenation/methanol decomposition and VOCs conversion performance tests and comparison with theoretical information (8 person months).
Task 3.2: Report or paper describing structural and elemental mapping of transition metal dopants and sulphur atoms in size-selected transition metal chalcogenide clusters on carbon and oxide supports (20 person months).
Task 3.6: Report or paper on the simulations of cluster geometries and their adsorption properties on supports, including comparisons with experimental images acquired using aberration-corrected transmission electron microscopy. (25 person months)
Task 4.2: Final report or paper about electrochemical ab initio MD simulations for transition-metal based catalysts (12 person months).
Task 4.4: Report or paper on electrochemical performance of TM phosphide nanoparticles towards both HER and OER (15 person months).
Tasks 4.1 and 4.3: Report or paper on reaction rates etc. of supported TM nanoparticles for gas phase ammonia decomposition and comparison with theoretical predictions (13 person months).
Task 1.3: Report or paper on the search for descriptors/physical properties that correlate to catalyst performance (28 person months).
Task 4.4: Report or paper on the electrochemical characterization and HER/OER performance testing of electrodeposited TM chalcogenide and phosphide nanoparticles (28.3 person months).
Task 3.3: Report on the electron microscopy and x-ray spectroscopy characterization of nanoparticle-powder systems produced by flame pyrolysis (6 person months).
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Publications
Author(s): Wei Li, Xuefei Gao, Dehua Xiong, Fang Xia, Jian Liu, Wei-Guo Song, Junyuan Xu, Sitaramanjaneya Mouli Thalluri, M. F. Cerqueira, Xiuli Fu, Lifeng Liu
Published in: Chem. Sci., 8/4, 2017, Page(s) 2952-2958, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c6sc05167g
Author(s): Rasmus Kronberg, Mikko Hakala, Nico Holmberg, Kari Laasonen
Published in: Phys. Chem. Chem. Phys., 19/24, 2017, Page(s) 16231-16241, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c7cp03068a
Author(s): Mikko Hakala, Rasmus Kronberg, Kari Laasonen
Published in: Scientific Reports, 7/1, 2017, ISSN 2045-2322
Publisher: Nature Publishing Group
DOI: 10.1038/s41598-017-15622-z
Author(s): F.M. Sapountzi, M.N. Tsampas, H.O.A. Fredriksson, J.M. Gracia, J.W. Niemantsverdriet
Published in: International Journal of Hydrogen Energy, 42/16, 2017, Page(s) 10762-10774, ISSN 0360-3199
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.ijhydene.2017.02.195
Author(s): Bryan Owens-Baird, Yury Kolen'ko, Kirill Kovnir
Published in: Chemistry - A European Journal, 2017, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201705322
Author(s): Wei Li, Dehua Xiong, Xuefei Gao, Wei-Guo Song, Fang Xia, Lifeng Liu
Published in: Catalysis Today, 287, 2017, Page(s) 122-129, ISSN 0920-5861
Publisher: Elsevier BV
DOI: 10.1016/j.cattod.2016.09.007
Author(s): Dehua Xiong, Qingqing Zhang, Wei Li, Junjie Li, Xiuli Fu, M. F. Cerqueira, Pedro Alpuim, Lifeng Liu
Published in: Nanoscale, 9/8, 2017, Page(s) 2711-2717, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/C7NR00140A
Author(s): Dehua Xiong, Wei Li, Lifeng Liu
Published in: Chemistry - An Asian Journal, 12/5, 2017, Page(s) 543-551, ISSN 1861-4728
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/asia.201601590
Author(s): Li Ma, Marko Melander, Timo Weckman, Kari Laasonen, Jaakko Akola
Published in: The Journal of Physical Chemistry C, 120/47, 2016, Page(s) 26747-26758, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.6b06876
Author(s): José Diogo Costa, José Luis Lado, Enrique Carbó-Argibay, Elvira Paz, Juan Gallo, M. Fátima Cerqueira, Carlos Rodríguez-Abreu, Kirill Kovnir, Yury V. Kolen’ko
Published in: The Journal of Physical Chemistry C, 120/30, 2016, Page(s) 16537-16544, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.6b05783
Author(s): Ekaterina Pomerantseva, Carlo Resini, Kirill Kovnir, Yury V. Kolen’ko
Published in: Advances in Physics: X, 2/2, 2017, Page(s) 211-253, ISSN 2374-6149
Publisher: Taylor & Francis
DOI: 10.1080/23746149.2016.1273796
Author(s): Andrew J. Wain, Michael A. O’Connell
Published in: Advances in Physics: X, 2/1, 2017, Page(s) 188-209, ISSN 2374-6149
Publisher: Advances in Physics/Taylor & Frances Group
DOI: 10.1080/23746149.2016.1268931
Author(s): Junyuan Xu, Shane Murphy, Dehua Xiong, Rongsheng Cai, Xian-Kui Wei, Marc Heggen, Emanuele Barborini, Simone Vinati, Rafal E. Dunin-Borkowski, Richard E. Palmer, Lifeng Liu
Published in: ACS Applied Energy Materials, 1/7, 2018, Page(s) 3013-3018, ISSN 2574-0962
Publisher: American Chemical Society Publications
DOI: 10.1021/acsaem.8b00111
Author(s): Junyuan Xu, Juliana P. S. Sousa, Natalia E. Mordvinova, José Diogo Costa, Dmitri Y. Petrovykh, Kirill Kovnir, Oleg I. Lebedev, Yury V. Kolen’ko
Published in: ACS Catalysis, 8/3, 2018, Page(s) 2595-2600, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.7b03817
Author(s): Lauri Partanen, Mikko Hakala, Kari Laasonen
Published in: Physical Chemistry Chemical Physics, 21/1, 2019, Page(s) 184-191, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp06143b
Author(s): Marc O. J. Jäger, Eiaki V. Morooka, Filippo Federici Canova, Lauri Himanen, Adam S. Foster
Published in: npj Computational Materials, 4/1, 2018, ISSN 2057-3960
Publisher: International journal of science
DOI: 10.1038/s41524-018-0096-5
Author(s): Junyuan Xu, Dehua Xiong, Isilda Amorim, Lifeng Liu
Published in: ACS Applied Nano Materials, 1/2, 2018, Page(s) 617-624, ISSN 2574-0970
Publisher: American Chemical Society Publications
DOI: 10.1021/acsanm.7b00122
Author(s): Junyuan Xu, Junjie Li, Dehua Xiong, Bingsen Zhang, Yuefeng Liu, Kuang-Hsu Wu, Isilda Amorim, Wei Li, Lifeng Liu
Published in: Chemical Science, 9/14, 2018, Page(s) 3470-3476, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c7sc05033j
Author(s): Wei Li, Xuefei Gao, Dehua Xiong, Fang Wei, Wei-Guo Song, Junyuan Xu, Lifeng Liu
Published in: Advanced Energy Materials, 7/17, 2017, Page(s) 1602579, ISSN 1614-6832
Publisher: Wiley-VCH Verlag
DOI: 10.1002/aenm.201602579
Author(s): Dallas K. Mann, Junyuan Xu, Natalia E. Mordvinova, Vincent Yannello, Yasmine Ziouani, Noelia González-Ballesteros, Juliana P. S. Sousa, Oleg I. Lebedev, Yury V. Kolen'ko, Michael Shatruk
Published in: Chemical Science, 10/9, 2019, Page(s) 2796-2804, ISSN 2041-6520
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8sc04106g
Author(s): Li Ma, Kari Laasonen, Jaakko Akola
Published in: The Journal of Physical Chemistry C, 121/20, 2017, Page(s) 10876-10886, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.6b12054
Author(s): Li Ma, Jaakko Akola
Published in: Physical Chemistry Chemical Physics, 21/21, 2019, Page(s) 11351-11358, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9cp00974d
Author(s): Liliana P.L. Gonçalves, Jianguang Wang, Simone Vinati, Emanuele Barborini, Xian-Kui Wei, Marc Heggen, Miguel Franco, Juliana P.S. Sousa, Dmitri Y. Petrovykh, Olívia Salomé G.P. Soares, Kirill Kovnir, Jaakko Akola, Yury V. Kolen'ko
Published in: International Journal of Hydrogen Energy, 2019, ISSN 0360-3199
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.ijhydene.2019.04.086
Author(s): Wei Li, Dehua Xiong, Xuefei Gao, Lifeng Liu
Published in: Chemical Communications, 2019, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9cc02845e
Author(s): Isilda Amorim, Junyuan Xu, Nan Zhang, Dehua Xiong, Sitaramanjaneya M. Thalluri, Rajesh Thomas, Juliana P.S. Sousa, Ana Araújo, Hong Li, Lifeng Liu
Published in: Catalysis Today, 2019, ISSN 0920-5861
Publisher: Elsevier BV
DOI: 10.1016/j.cattod.2019.05.037
Author(s): Bryan Owens-Baird, Junyuan Xu, Dmitri Y. Petrovykh, Oleksandr Bondarchuk, Yasmine Ziouani, Noelia González-Ballesteros, Philip Yox, Foteini M. Sapountzi, Hans Niemantsverdriet, Yury V. Kolen’ko, Kirill Kovnir
Published in: Chemistry of Materials, 31/9, 2019, Page(s) 3407-3418, ISSN 0897-4756
Publisher: American Chemical Society
DOI: 10.1021/acs.chemmater.9b00565
Author(s): Lauri Himanen, Patrick Rinke, Adam Stuart Foster
Published in: npj Computational Materials, 4/1, 2018, ISSN 2057-3960
Publisher: Scientific reports
DOI: 10.1038/s41524-018-0107-6
Author(s): Katherine E. MacArthur, Marc Heggen, Rafal E. Dunin-Borkowski
Published in: Advanced Structural and Chemical Imaging, 4/1, 2018, ISSN 2198-0926
Publisher: Springer
DOI: 10.1186/s40679-018-0053-x
Author(s): Lauri Partanen, Garold Murdachaew, Kari Laasonen
Published in: The Journal of Physical Chemistry C, 122/24, 2018, Page(s) 12892-12899, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.8b03269
Author(s): Richard E. Palmer, Rongsheng Cai, Jerome Vernieres
Published in: Accounts of Chemical Research, 51/9, 2018, Page(s) 2296-2304, ISSN 0001-4842
Publisher: American Chemical Society
DOI: 10.1021/acs.accounts.8b00287
Author(s): Mikko Hakala, Kari Laasonen
Published in: Physical Chemistry Chemical Physics, 20/20, 2018, Page(s) 13785-13791, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp00927a
Author(s): D. M. Foster, Th. Pavloudis, J. Kioseoglou, R. E. Palmer
Published in: Nature Communications, 10/1, 2019, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-019-10713-z
Author(s): Junyuan Xu, Xian-Kui Wei, José Diogo Costa, José Luis Lado, Bryan Owens-Baird, Liliana P. L. Gonçalves, Soraia P. S. Fernandes, Marc Heggen, Dmitri Y. Petrovykh, Rafal E. Dunin-Borkowski, Kirill Kovnir, Yury V. Kolen’ko
Published in: ACS Catalysis, 7/8, 2017, Page(s) 5450-5455, ISSN 2155-5435
Publisher: American Chemical Society
DOI: 10.1021/acscatal.7b01954
Author(s): Marc Heggen, Martin Gocyla, Rafal E. Dunin-Borkowski
Published in: Advances in Physics: X, 2/2, 2017, Page(s) 281-301, ISSN 2374-6149
Publisher: Advances in Physics: X
DOI: 10.1080/23746149.2017.1282834