Risultati finali Documents, reports (18) MODA tables (Task 6.4) Task 6.4: Completed MODA tables (templates by EMMC) of the applied simulation methods and physical models (0.2 person months). Report or paper on the characterisation of Pt-M (M = Fe, Ni, Co) clusters (Task 3.1) 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). Report or paper on bimetallic Pt-M cluster geometries (Task 1.2) Task 1.2: Report or paper on bimetallic Pt-M cluster geometries (12 person months). Report or paper on the characterisation of size-selected binary TM clusters (non-PGM) (Task 3.2) 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) Report or paper on the microstructural characterization of transition metal phosphide nanoparticles (Task 3.4) Task 3.4: Routine electron microscopy characterization and elemental analysis of transition metal phosphide nanoparticles (9 person months). Report on industrial cross-check (Task 5.2) Task 5.2: Report on industrial cross-check (6 person months). Report or paper on the scaled-up carbon-supported catalyst powders and self-supported cathodes and anodes (Task 4.5) 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). Final report on materials screening activities (Tasks 1.3 and 1.4) Tasks 1.3 and 1.4: Final report on materials screening activities (13 person months). Report or paper on transition metal sulphide and phosphide cluster geometries (Task 1.2) Task 1.2: Report or paper on transition metal sulphide and phosphide cluster geometries (14 person months). Report or paper on the gas-phase reaction of propyne semihydrogenation (Tasks 4.1 and 4.3) 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). Report or paper on the characterisation of size-selected transition metal chalcogenide clusters (Task 3.2) 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). Report or paper on the simulations of adsorbed clusters and comparison of their images with experiments (Task 3.6) 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) Report or paper of the electrochemical simulations with TM-based catalysts (Task 4.2) Task 4.2: Final report or paper about electrochemical ab initio MD simulations for transition-metal based catalysts (12 person months). Report or paper on electrochemical performance of TM phosphide nanoparticles towards both HER and OER (Task 4.4) Task 4.4: Report or paper on electrochemical performance of TM phosphide nanoparticles towards both HER and OER (15 person months). Report or paper on the gas-phase reactions of TM nanoparticles, ammonia decomposition (Tasks 4.1 and 4.3) 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). Report or paper on the search for descriptors (Task 1.3) Task 1.3: Report or paper on the search for descriptors/physical properties that correlate to catalyst performance (28 person months). Report or paper on the electrochemical properties of TM chalcogenide and phosphide nanoparticles (Task 4.4) 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). Report on the characterization of nanoparticle-powder systems (Task 3.3) Task 3.3: Report on the electron microscopy and x-ray spectroscopy characterization of nanoparticle-powder systems produced by flame pyrolysis (6 person months). Pubblicazioni Peer reviewed articles (33) Vapor–solid synthesis of monolithic single-crystalline CoP nanowire electrodes for efficient and robust water electrolysis Autori: 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 Pubblicato in: Chem. Sci., Numero 8/4, 2017, Pagina/e 2952-2958, ISSN 2041-6520 Editore: Royal Society of Chemistry DOI: 10.1039/c6sc05167g Hydrogen adsorption on MoS 2 -surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage Autori: Rasmus Kronberg, Mikko Hakala, Nico Holmberg, Kari Laasonen Pubblicato in: Phys. Chem. Chem. Phys., Numero 19/24, 2017, Pagina/e 16231-16241, ISSN 1463-9076 Editore: Royal Society of Chemistry DOI: 10.1039/c7cp03068a Hydrogen adsorption on doped MoS2 nanostructures Autori: Mikko Hakala, Rasmus Kronberg, Kari Laasonen Pubblicato in: Scientific Reports, Numero 7/1, 2017, ISSN 2045-2322 Editore: Nature Publishing Group DOI: 10.1038/s41598-017-15622-z Hydrogen from electrochemical reforming of C1–C3 alcohols using proton conducting membranes Autori: F.M. Sapountzi, M.N. Tsampas, H.O.A. Fredriksson, J.M. Gracia, J.W. Niemantsverdriet Pubblicato in: International Journal of Hydrogen Energy, Numero 42/16, 2017, Pagina/e 10762-10774, ISSN 0360-3199 Editore: Pergamon Press Ltd. DOI: 10.1016/j.ijhydene.2017.02.195 Structure-activity relationships for Pt-free metal phosphide hydrogen evolution electrocatalysts Autori: Bryan Owens-Baird, Yury Kolen'ko, Kirill Kovnir Pubblicato in: Chemistry - A European Journal, 2017, ISSN 0947-6539 Editore: John Wiley & Sons Ltd. DOI: 10.1002/chem.201705322 Self-supported Co-Ni-P ternary nanowire electrodes for highly efficient and stable electrocatalytic hydrogen evolution in acidic solution Autori: Wei Li, Dehua Xiong, Xuefei Gao, Wei-Guo Song, Fang Xia, Lifeng Liu Pubblicato in: Catalysis Today, Numero 287, 2017, Pagina/e 122-129, ISSN 0920-5861 Editore: Elsevier BV DOI: 10.1016/j.cattod.2016.09.007 Atomic-layer-deposited ultrafine MoS 2 nanocrystals on cobalt foam for efficient and stable electrochemical oxygen evolution Autori: Dehua Xiong, Qingqing Zhang, Wei Li, Junjie Li, Xiuli Fu, M. F. Cerqueira, Pedro Alpuim, Lifeng Liu Pubblicato in: Nanoscale, Numero 9/8, 2017, Pagina/e 2711-2717, ISSN 2040-3364 Editore: Royal Society of Chemistry DOI: 10.1039/C7NR00140A Vertically Aligned Porous Nickel(II) Hydroxide Nanosheets Supported on Carbon Paper with Long-Term Oxygen Evolution Performance Autori: Dehua Xiong, Wei Li, Lifeng Liu Pubblicato in: Chemistry - An Asian Journal, Numero 12/5, 2017, Pagina/e 543-551, ISSN 1861-4728 Editore: Wiley - V C H Verlag GmbbH & Co. DOI: 10.1002/asia.201601590 CO Oxidation on the Au 15 Cu 15 Cluster and the Role of Vacancies in the MgO(100) Support Autori: Li Ma, Marko Melander, Timo Weckman, Kari Laasonen, Jaakko Akola Pubblicato in: The Journal of Physical Chemistry C, Numero 120/47, 2016, Pagina/e 26747-26758, ISSN 1932-7447 Editore: American Chemical Society DOI: 10.1021/acs.jpcc.6b06876 Electrocatalytic Performance and Stability of Nanostructured Fe–Ni Pyrite-Type Diphosphide Catalyst Supported on Carbon Paper Autori: 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 Pubblicato in: The Journal of Physical Chemistry C, Numero 120/30, 2016, Pagina/e 16537-16544, ISSN 1932-7447 Editore: American Chemical Society DOI: 10.1021/acs.jpcc.6b05783 Emerging nanostructured electrode materials for water electrolysis and rechargeable beyond Li-ion batteries Autori: Ekaterina Pomerantseva, Carlo Resini, Kirill Kovnir, Yury V. Kolen’ko Pubblicato in: Advances in Physics: X, Numero 2/2, 2017, Pagina/e 211-253, ISSN 2374-6149 Editore: Taylor & Francis DOI: 10.1080/23746149.2016.1273796 Advances in surface-enhanced vibrational spectroscopy at electrochemical interfaces Autori: Andrew J. Wain, Michael A. O’Connell Pubblicato in: Advances in Physics: X, Numero 2/1, 2017, Pagina/e 188-209, ISSN 2374-6149 Editore: Advances in Physics/Taylor & Frances Group DOI: 10.1080/23746149.2016.1268931 Cluster Beam Deposition of Ultrafine Cobalt and Ruthenium Clusters for Efficient and Stable Oxygen Evolution Reaction Autori: 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 Pubblicato in: ACS Applied Energy Materials, Numero 1/7, 2018, Pagina/e 3013-3018, ISSN 2574-0962 Editore: American Chemical Society Publications DOI: 10.1021/acsaem.8b00111 Al-Induced In Situ Formation of Highly Active Nanostructured Water-Oxidation Electrocatalyst Based on Ni-Phosphide Autori: Junyuan Xu, Juliana P. S. Sousa, Natalia E. Mordvinova, José Diogo Costa, Dmitri Y. Petrovykh, Kirill Kovnir, Oleg I. Lebedev, Yury V. Kolen’ko Pubblicato in: ACS Catalysis, Numero 8/3, 2018, Pagina/e 2595-2600, ISSN 2155-5435 Editore: American Chemical Society DOI: 10.1021/acscatal.7b03817 Hydrogen adsorption trends on various metal-doped Ni 2 P surfaces for optimal catalyst design Autori: Lauri Partanen, Mikko Hakala, Kari Laasonen Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/1, 2019, Pagina/e 184-191, ISSN 1463-9076 Editore: Royal Society of Chemistry DOI: 10.1039/c8cp06143b Machine learning hydrogen adsorption on nanoclusters through structural descriptors Autori: Marc O. J. Jäger, Eiaki V. Morooka, Filippo Federici Canova, Lauri Himanen, Adam S. Foster Pubblicato in: npj Computational Materials, Numero 4/1, 2018, ISSN 2057-3960 Editore: International journal of science DOI: 10.1038/s41524-018-0096-5 Template-Free Synthesis of Hollow Iron Phosphide–Phosphate Composite Nanotubes for Use as Active and Stable Oxygen Evolution Electrocatalysts Autori: Junyuan Xu, Dehua Xiong, Isilda Amorim, Lifeng Liu Pubblicato in: ACS Applied Nano Materials, Numero 1/2, 2018, Pagina/e 617-624, ISSN 2574-0970 Editore: American Chemical Society Publications DOI: 10.1021/acsanm.7b00122 Trends in activity for the oxygen evolution reaction on transition metal (M = Fe, Co, Ni) phosphide pre-catalysts Autori: Junyuan Xu, Junjie Li, Dehua Xiong, Bingsen Zhang, Yuefeng Liu, Kuang-Hsu Wu, Isilda Amorim, Wei Li, Lifeng Liu Pubblicato in: Chemical Science, Numero 9/14, 2018, Pagina/e 3470-3476, ISSN 2041-6520 Editore: Royal Society of Chemistry DOI: 10.1039/c7sc05033j Hydrothermal Synthesis of Monolithic Co 3 Se 4 Nanowire Electrodes for Oxygen Evolution and Overall Water Splitting with High Efficiency and Extraordinary Catalytic Stability Autori: Wei Li, Xuefei Gao, Dehua Xiong, Fang Wei, Wei-Guo Song, Junyuan Xu, Lifeng Liu Pubblicato in: Advanced Energy Materials, Numero 7/17, 2017, Pagina/e 1602579, ISSN 1614-6832 Editore: Wiley-VCH Verlag DOI: 10.1002/aenm.201602579 Electrocatalytic water oxidation over AlFe 2 B 2 Autori: 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 Pubblicato in: Chemical Science, Numero 10/9, 2019, Pagina/e 2796-2804, ISSN 2041-6520 Editore: Royal Society of Chemistry DOI: 10.1039/c8sc04106g Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation Autori: Li Ma, Kari Laasonen, Jaakko Akola Pubblicato in: The Journal of Physical Chemistry C, Numero 121/20, 2017, Pagina/e 10876-10886, ISSN 1932-7447 Editore: American Chemical Society DOI: 10.1021/acs.jpcc.6b12054 Varying oxygen coverage on Cu 55 and its effect on CO oxidation Autori: Li Ma, Jaakko Akola Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/21, 2019, Pagina/e 11351-11358, ISSN 1463-9076 Editore: Royal Society of Chemistry DOI: 10.1039/c9cp00974d Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al2O3 Autori: 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 Pubblicato in: International Journal of Hydrogen Energy, 2019, ISSN 0360-3199 Editore: Pergamon Press Ltd. DOI: 10.1016/j.ijhydene.2019.04.086 The oxygen evolution reaction enabled by transition metal phosphide and chalcogenide pre-catalysts with dynamic changes Autori: Wei Li, Dehua Xiong, Xuefei Gao, Lifeng Liu Pubblicato in: Chemical Communications, 2019, ISSN 1359-7345 Editore: Royal Society of Chemistry DOI: 10.1039/c9cc02845e Bi-metallic cobalt-nickel phosphide nanowires for electrocatalysis of the oxygen and hydrogen evolution reactions Autori: Isilda Amorim, Junyuan Xu, Nan Zhang, Dehua Xiong, Sitaramanjaneya M. Thalluri, Rajesh Thomas, Juliana P.S. Sousa, Ana Araújo, Hong Li, Lifeng Liu Pubblicato in: Catalysis Today, 2019, ISSN 0920-5861 Editore: Elsevier BV DOI: 10.1016/j.cattod.2019.05.037 NiP 2 : A Story of Two Divergent Polymorphic Multifunctional Materials Autori: 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 Pubblicato in: Chemistry of Materials, Numero 31/9, 2019, Pagina/e 3407-3418, ISSN 0897-4756 Editore: American Chemical Society DOI: 10.1021/acs.chemmater.9b00565 Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials Autori: Lauri Himanen, Patrick Rinke, Adam Stuart Foster Pubblicato in: npj Computational Materials, Numero 4/1, 2018, ISSN 2057-3960 Editore: Scientific reports DOI: 10.1038/s41524-018-0107-6 Differentiating the structure of PtNi octahedral nanoparticles through combined ADF–EDX simulations Autori: Katherine E. MacArthur, Marc Heggen, Rafal E. Dunin-Borkowski Pubblicato in: Advanced Structural and Chemical Imaging, Numero 4/1, 2018, ISSN 2198-0926 Editore: Springer DOI: 10.1186/s40679-018-0053-x Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes Autori: Lauri Partanen, Garold Murdachaew, Kari Laasonen Pubblicato in: The Journal of Physical Chemistry C, Numero 122/24, 2018, Pagina/e 12892-12899, ISSN 1932-7447 Editore: American Chemical Society DOI: 10.1021/acs.jpcc.8b03269 Synthesis without Solvents: The Cluster (Nanoparticle) Beam Route to Catalysts and Sensors Autori: Richard E. Palmer, Rongsheng Cai, Jerome Vernieres Pubblicato in: Accounts of Chemical Research, Numero 51/9, 2018, Pagina/e 2296-2304, ISSN 0001-4842 Editore: American Chemical Society DOI: 10.1021/acs.accounts.8b00287 Hydrogen adsorption trends on Al-doped Ni 2 P surfaces for optimal catalyst design Autori: Mikko Hakala, Kari Laasonen Pubblicato in: Physical Chemistry Chemical Physics, Numero 20/20, 2018, Pagina/e 13785-13791, ISSN 1463-9076 Editore: Royal Society of Chemistry DOI: 10.1039/c8cp00927a Atomic-resolution imaging of surface and core melting in individual size-selected Au nanoclusters on carbon Autori: D. M. Foster, Th. Pavloudis, J. Kioseoglou, R. E. Palmer Pubblicato in: Nature Communications, Numero 10/1, 2019, ISSN 2041-1723 Editore: Nature Publishing Group DOI: 10.1038/s41467-019-10713-z Interface Engineering in Nanostructured Nickel Phosphide Catalyst for Efficient and Stable Water Oxidation Autori: 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 Pubblicato in: ACS Catalysis, Numero 7/8, 2017, Pagina/e 5450-5455, ISSN 2155-5435 Editore: American Chemical Society DOI: 10.1021/acscatal.7b01954 Non-peer reviewed articles (1) The growth and degradation of binary and ternary octahedral Pt–Ni-based fuel cell catalyst nanoparticles studied using advanced transmission electron microscopy Autori: Marc Heggen, Martin Gocyla, Rafal E. Dunin-Borkowski Pubblicato in: Advances in Physics: X, Numero 2/2, 2017, Pagina/e 281-301, ISSN 2374-6149 Editore: Advances in Physics: X DOI: 10.1080/23746149.2017.1282834 Diritti di proprietà intellettuale Patent (1) A Computer-implemented Method of Training a Graph Neural Network Numero candidatura/pubblicazione: GB P754110GB Data: 2018-12-24 Candidato/i: NANOLAYERS RESEARCH COMPUTING LTD È in corso la ricerca di dati su OpenAIRE... Si è verificato un errore durante la ricerca dei dati su OpenAIRE Nessun risultato disponibile
