Towards Replacement of Critical Catalyst Materials by Improved Nanoparticle Control and Rational Design

Livrables

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).

Publications

Vapor–solid synthesis of monolithic single-crystalline CoP nanowire electrodes for efficient and robust water electrolysis

Auteurs: 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
Publié dans: Chem. Sci., Numéro 8/4, 2017, Page(s) 2952-2958, ISSN 2041-6520
Éditeur: 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

Auteurs: Rasmus Kronberg, Mikko Hakala, Nico Holmberg, Kari Laasonen
Publié dans: Phys. Chem. Chem. Phys., Numéro 19/24, 2017, Page(s) 16231-16241, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c7cp03068a

Hydrogen adsorption on doped MoS2 nanostructures

Auteurs: Mikko Hakala, Rasmus Kronberg, Kari Laasonen
Publié dans: Scientific Reports, Numéro 7/1, 2017, ISSN 2045-2322
Éditeur: Nature Publishing Group
DOI: 10.1038/s41598-017-15622-z

Hydrogen from electrochemical reforming of C1–C3 alcohols using proton conducting membranes

Auteurs: F.M. Sapountzi, M.N. Tsampas, H.O.A. Fredriksson, J.M. Gracia, J.W. Niemantsverdriet
Publié dans: International Journal of Hydrogen Energy, Numéro 42/16, 2017, Page(s) 10762-10774, ISSN 0360-3199
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.ijhydene.2017.02.195

Structure-activity relationships for Pt-free metal phosphide hydrogen evolution electrocatalysts

Auteurs: Bryan Owens-Baird, Yury Kolen'ko, Kirill Kovnir
Publié dans: Chemistry - A European Journal, 2017, ISSN 0947-6539
Éditeur: 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

Auteurs: Wei Li, Dehua Xiong, Xuefei Gao, Wei-Guo Song, Fang Xia, Lifeng Liu
Publié dans: Catalysis Today, Numéro 287, 2017, Page(s) 122-129, ISSN 0920-5861
Éditeur: 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

Auteurs: Dehua Xiong, Qingqing Zhang, Wei Li, Junjie Li, Xiuli Fu, M. F. Cerqueira, Pedro Alpuim, Lifeng Liu
Publié dans: Nanoscale, Numéro 9/8, 2017, Page(s) 2711-2717, ISSN 2040-3364
Éditeur: 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

Auteurs: Dehua Xiong, Wei Li, Lifeng Liu
Publié dans: Chemistry - An Asian Journal, Numéro 12/5, 2017, Page(s) 543-551, ISSN 1861-4728
Éditeur: 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

Auteurs: Li Ma, Marko Melander, Timo Weckman, Kari Laasonen, Jaakko Akola
Publié dans: The Journal of Physical Chemistry C, Numéro 120/47, 2016, Page(s) 26747-26758, ISSN 1932-7447
Éditeur: 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

Auteurs: 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
Publié dans: The Journal of Physical Chemistry C, Numéro 120/30, 2016, Page(s) 16537-16544, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.6b05783

Emerging nanostructured electrode materials for water electrolysis and rechargeable beyond Li-ion batteries

Auteurs: Ekaterina Pomerantseva, Carlo Resini, Kirill Kovnir, Yury V. Kolen’ko
Publié dans: Advances in Physics: X, Numéro 2/2, 2017, Page(s) 211-253, ISSN 2374-6149
Éditeur: Taylor & Francis
DOI: 10.1080/23746149.2016.1273796

Advances in surface-enhanced vibrational spectroscopy at electrochemical interfaces

Auteurs: Andrew J. Wain, Michael A. O’Connell
Publié dans: Advances in Physics: X, Numéro 2/1, 2017, Page(s) 188-209, ISSN 2374-6149
Éditeur: 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

Auteurs: 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
Publié dans: ACS Applied Energy Materials, Numéro 1/7, 2018, Page(s) 3013-3018, ISSN 2574-0962
Éditeur: 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

Auteurs: Junyuan Xu, Juliana P. S. Sousa, Natalia E. Mordvinova, José Diogo Costa, Dmitri Y. Petrovykh, Kirill Kovnir, Oleg I. Lebedev, Yury V. Kolen’ko
Publié dans: ACS Catalysis, Numéro 8/3, 2018, Page(s) 2595-2600, ISSN 2155-5435
Éditeur: American Chemical Society
DOI: 10.1021/acscatal.7b03817

Hydrogen adsorption trends on various metal-doped Ni 2 P surfaces for optimal catalyst design

Auteurs: Lauri Partanen, Mikko Hakala, Kari Laasonen
Publié dans: Physical Chemistry Chemical Physics, Numéro 21/1, 2019, Page(s) 184-191, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8cp06143b

Machine learning hydrogen adsorption on nanoclusters through structural descriptors

Auteurs: Marc O. J. Jäger, Eiaki V. Morooka, Filippo Federici Canova, Lauri Himanen, Adam S. Foster
Publié dans: npj Computational Materials, Numéro 4/1, 2018, ISSN 2057-3960
Éditeur: 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

Auteurs: Junyuan Xu, Dehua Xiong, Isilda Amorim, Lifeng Liu
Publié dans: ACS Applied Nano Materials, Numéro 1/2, 2018, Page(s) 617-624, ISSN 2574-0970
Éditeur: 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

Auteurs: Junyuan Xu, Junjie Li, Dehua Xiong, Bingsen Zhang, Yuefeng Liu, Kuang-Hsu Wu, Isilda Amorim, Wei Li, Lifeng Liu
Publié dans: Chemical Science, Numéro 9/14, 2018, Page(s) 3470-3476, ISSN 2041-6520
Éditeur: 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

Auteurs: Wei Li, Xuefei Gao, Dehua Xiong, Fang Wei, Wei-Guo Song, Junyuan Xu, Lifeng Liu
Publié dans: Advanced Energy Materials, Numéro 7/17, 2017, Page(s) 1602579, ISSN 1614-6832
Éditeur: Wiley-VCH Verlag
DOI: 10.1002/aenm.201602579

Electrocatalytic water oxidation over AlFe 2 B 2

Auteurs: 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
Publié dans: Chemical Science, Numéro 10/9, 2019, Page(s) 2796-2804, ISSN 2041-6520
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8sc04106g

Catalytic Activity of AuCu Clusters on MgO(100): Effect of Alloy Composition for CO Oxidation

Auteurs: Li Ma, Kari Laasonen, Jaakko Akola
Publié dans: The Journal of Physical Chemistry C, Numéro 121/20, 2017, Page(s) 10876-10886, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.6b12054

Varying oxygen coverage on Cu 55 and its effect on CO oxidation

Auteurs: Li Ma, Jaakko Akola
Publié dans: Physical Chemistry Chemical Physics, Numéro 21/21, 2019, Page(s) 11351-11358, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9cp00974d

Combined experimental and theoretical study of acetylene semi-hydrogenation over Pd/Al2O3

Auteurs: 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
Publié dans: International Journal of Hydrogen Energy, 2019, ISSN 0360-3199
Éditeur: 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

Auteurs: Wei Li, Dehua Xiong, Xuefei Gao, Lifeng Liu
Publié dans: Chemical Communications, 2019, ISSN 1359-7345
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c9cc02845e

Bi-metallic cobalt-nickel phosphide nanowires for electrocatalysis of the oxygen and hydrogen evolution reactions

Auteurs: Isilda Amorim, Junyuan Xu, Nan Zhang, Dehua Xiong, Sitaramanjaneya M. Thalluri, Rajesh Thomas, Juliana P.S. Sousa, Ana Araújo, Hong Li, Lifeng Liu
Publié dans: Catalysis Today, 2019, ISSN 0920-5861
Éditeur: Elsevier BV
DOI: 10.1016/j.cattod.2019.05.037

NiP 2 : A Story of Two Divergent Polymorphic Multifunctional Materials

Auteurs: 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
Publié dans: Chemistry of Materials, Numéro 31/9, 2019, Page(s) 3407-3418, ISSN 0897-4756
Éditeur: American Chemical Society
DOI: 10.1021/acs.chemmater.9b00565

Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials

Auteurs: Lauri Himanen, Patrick Rinke, Adam Stuart Foster
Publié dans: npj Computational Materials, Numéro 4/1, 2018, ISSN 2057-3960
Éditeur: Scientific reports
DOI: 10.1038/s41524-018-0107-6

Differentiating the structure of PtNi octahedral nanoparticles through combined ADF–EDX simulations

Auteurs: Katherine E. MacArthur, Marc Heggen, Rafal E. Dunin-Borkowski
Publié dans: Advanced Structural and Chemical Imaging, Numéro 4/1, 2018, ISSN 2198-0926
Éditeur: Springer
DOI: 10.1186/s40679-018-0053-x

Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes

Auteurs: Lauri Partanen, Garold Murdachaew, Kari Laasonen
Publié dans: The Journal of Physical Chemistry C, Numéro 122/24, 2018, Page(s) 12892-12899, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.8b03269

Synthesis without Solvents: The Cluster (Nanoparticle) Beam Route to Catalysts and Sensors

Auteurs: Richard E. Palmer, Rongsheng Cai, Jerome Vernieres
Publié dans: Accounts of Chemical Research, Numéro 51/9, 2018, Page(s) 2296-2304, ISSN 0001-4842
Éditeur: American Chemical Society
DOI: 10.1021/acs.accounts.8b00287

Hydrogen adsorption trends on Al-doped Ni 2 P surfaces for optimal catalyst design

Auteurs: Mikko Hakala, Kari Laasonen
Publié dans: Physical Chemistry Chemical Physics, Numéro 20/20, 2018, Page(s) 13785-13791, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/c8cp00927a

Atomic-resolution imaging of surface and core melting in individual size-selected Au nanoclusters on carbon

Auteurs: D. M. Foster, Th. Pavloudis, J. Kioseoglou, R. E. Palmer
Publié dans: Nature Communications, Numéro 10/1, 2019, ISSN 2041-1723
Éditeur: Nature Publishing Group
DOI: 10.1038/s41467-019-10713-z

Interface Engineering in Nanostructured Nickel Phosphide Catalyst for Efficient and Stable Water Oxidation

Auteurs: 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
Publié dans: ACS Catalysis, Numéro 7/8, 2017, Page(s) 5450-5455, ISSN 2155-5435
Éditeur: American Chemical Society
DOI: 10.1021/acscatal.7b01954

The growth and degradation of binary and ternary octahedral Pt–Ni-based fuel cell catalyst nanoparticles studied using advanced transmission electron microscopy

Auteurs: Marc Heggen, Martin Gocyla, Rafal E. Dunin-Borkowski
Publié dans: Advances in Physics: X, Numéro 2/2, 2017, Page(s) 281-301, ISSN 2374-6149
Éditeur: Advances in Physics: X
DOI: 10.1080/23746149.2017.1282834

Droits de propriété intellectuelle

A Computer-implemented Method of Training a Graph Neural Network

Numéro de demande/publication: GB P754110GB
Date: 2018-12-24
Demandeur(s): NANOLAYERS RESEARCH COMPUTING LTD

Livrables

Publications

Droits de propriété intellectuelle

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