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

Deliverables

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).

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Publications

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

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., Issue 8/4, 2017, Page(s) 2952-2958, ISSN 2041-6520
DOI: 10.1039/c6sc05167g

Hydrogen adsorption on MoS 2 -surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage

Author(s): Rasmus Kronberg, Mikko Hakala, Nico Holmberg, Kari Laasonen
Published in: Phys. Chem. Chem. Phys., Issue 19/24, 2017, Page(s) 16231-16241, ISSN 1463-9076
DOI: 10.1039/c7cp03068a

Hydrogen adsorption on doped MoS2 nanostructures

Author(s): Mikko Hakala, Rasmus Kronberg, Kari Laasonen
Published in: Scientific Reports, Issue 7/1, 2017, ISSN 2045-2322
DOI: 10.1038/s41598-017-15622-z

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

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, Issue 42/16, 2017, Page(s) 10762-10774, ISSN 0360-3199
DOI: 10.1016/j.ijhydene.2017.02.195

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

Author(s): Bryan Owens-Baird, Yury Kolen'ko, Kirill Kovnir
Published in: Chemistry - A European Journal, 2017, ISSN 0947-6539
DOI: 10.1002/chem.201705322

Self-supported Co-Ni-P ternary nanowire electrodes for highly efficient and stable electrocatalytic hydrogen evolution in acidic solution

Author(s): Wei Li, Dehua Xiong, Xuefei Gao, Wei-Guo Song, Fang Xia, Lifeng Liu
Published in: Catalysis Today, Issue 287, 2017, Page(s) 122-129, ISSN 0920-5861
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

Author(s): Dehua Xiong, Qingqing Zhang, Wei Li, Junjie Li, Xiuli Fu, M. F. Cerqueira, Pedro Alpuim, Lifeng Liu
Published in: Nanoscale, Issue 9/8, 2017, Page(s) 2711-2717, ISSN 2040-3364
DOI: 10.1039/C7NR00140A

Vertically Aligned Porous Nickel(II) Hydroxide Nanosheets Supported on Carbon Paper with Long-Term Oxygen Evolution Performance

Author(s): Dehua Xiong, Wei Li, Lifeng Liu
Published in: Chemistry - An Asian Journal, Issue 12/5, 2017, Page(s) 543-551, ISSN 1861-4728
DOI: 10.1002/asia.201601590

CO Oxidation on the Au 15 Cu 15 Cluster and the Role of Vacancies in the MgO(100) Support

Author(s): Li Ma, Marko Melander, Timo Weckman, Kari Laasonen, Jaakko Akola
Published in: The Journal of Physical Chemistry C, Issue 120/47, 2016, Page(s) 26747-26758, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b06876

Electrocatalytic Performance and Stability of Nanostructured Fe–Ni Pyrite-Type Diphosphide Catalyst Supported on Carbon Paper

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, Issue 120/30, 2016, Page(s) 16537-16544, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b05783

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

Author(s): Ekaterina Pomerantseva, Carlo Resini, Kirill Kovnir, Yury V. Kolen’ko
Published in: Advances in Physics: X, Issue 2/2, 2017, Page(s) 211-253, ISSN 2374-6149
DOI: 10.1080/23746149.2016.1273796

Advances in surface-enhanced vibrational spectroscopy at electrochemical interfaces

Author(s): Andrew J. Wain, Michael A. O’Connell
Published in: Advances in Physics: X, Issue 2/1, 2017, Page(s) 188-209, ISSN 2374-6149
DOI: 10.1080/23746149.2016.1268931

Cluster Beam Deposition of Ultrafine Cobalt and Ruthenium Clusters for Efficient and Stable Oxygen Evolution Reaction

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, Issue 1/7, 2018, Page(s) 3013-3018, ISSN 2574-0962
DOI: 10.1021/acsaem.8b00111

Al-Induced In Situ Formation of Highly Active Nanostructured Water-Oxidation Electrocatalyst Based on Ni-Phosphide

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, Issue 8/3, 2018, Page(s) 2595-2600, ISSN 2155-5435
DOI: 10.1021/acscatal.7b03817

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

Author(s): Lauri Partanen, Mikko Hakala, Kari Laasonen
Published in: Physical Chemistry Chemical Physics, Issue 21/1, 2019, Page(s) 184-191, ISSN 1463-9076
DOI: 10.1039/c8cp06143b

Machine learning hydrogen adsorption on nanoclusters through structural descriptors

Author(s): Marc O. J. Jäger, Eiaki V. Morooka, Filippo Federici Canova, Lauri Himanen, Adam S. Foster
Published in: npj Computational Materials, Issue 4/1, 2018, ISSN 2057-3960
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

Author(s): Junyuan Xu, Dehua Xiong, Isilda Amorim, Lifeng Liu
Published in: ACS Applied Nano Materials, Issue 1/2, 2018, Page(s) 617-624, ISSN 2574-0970
DOI: 10.1021/acsanm.7b00122

Trends in activity for the oxygen evolution reaction on transition metal (M = Fe, Co, Ni) phosphide pre-catalysts

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, Issue 9/14, 2018, Page(s) 3470-3476, ISSN 2041-6520
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

Author(s): Wei Li, Xuefei Gao, Dehua Xiong, Fang Wei, Wei-Guo Song, Junyuan Xu, Lifeng Liu
Published in: Advanced Energy Materials, Issue 7/17, 2017, Page(s) 1602579, ISSN 1614-6832
DOI: 10.1002/aenm.201602579

Electrocatalytic water oxidation over AlFe 2 B 2

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, Issue 10/9, 2019, Page(s) 2796-2804, ISSN 2041-6520
DOI: 10.1039/c8sc04106g

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

Author(s): Li Ma, Kari Laasonen, Jaakko Akola
Published in: The Journal of Physical Chemistry C, Issue 121/20, 2017, Page(s) 10876-10886, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b12054

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

Author(s): Li Ma, Jaakko Akola
Published in: Physical Chemistry Chemical Physics, Issue 21/21, 2019, Page(s) 11351-11358, ISSN 1463-9076
DOI: 10.1039/c9cp00974d

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

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
DOI: 10.1016/j.ijhydene.2019.04.086

The oxygen evolution reaction enabled by transition metal phosphide and chalcogenide pre-catalysts with dynamic changes

Author(s): Wei Li, Dehua Xiong, Xuefei Gao, Lifeng Liu
Published in: Chemical Communications, 2019, ISSN 1359-7345
DOI: 10.1039/c9cc02845e

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

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
DOI: 10.1016/j.cattod.2019.05.037

NiP 2 : A Story of Two Divergent Polymorphic Multifunctional Materials

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, Issue 31/9, 2019, Page(s) 3407-3418, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.9b00565

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

Author(s): Lauri Himanen, Patrick Rinke, Adam Stuart Foster
Published in: npj Computational Materials, Issue 4/1, 2018, ISSN 2057-3960
DOI: 10.1038/s41524-018-0107-6

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

Author(s): Katherine E. MacArthur, Marc Heggen, Rafal E. Dunin-Borkowski
Published in: Advanced Structural and Chemical Imaging, Issue 4/1, 2018, ISSN 2198-0926
DOI: 10.1186/s40679-018-0053-x

Oxygen Evolution Reaction Kinetic Barriers on Nitrogen-Doped Carbon Nanotubes

Author(s): Lauri Partanen, Garold Murdachaew, Kari Laasonen
Published in: The Journal of Physical Chemistry C, Issue 122/24, 2018, Page(s) 12892-12899, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.8b03269

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

Author(s): Richard E. Palmer, Rongsheng Cai, Jerome Vernieres
Published in: Accounts of Chemical Research, Issue 51/9, 2018, Page(s) 2296-2304, ISSN 0001-4842
DOI: 10.1021/acs.accounts.8b00287

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

Author(s): Mikko Hakala, Kari Laasonen
Published in: Physical Chemistry Chemical Physics, Issue 20/20, 2018, Page(s) 13785-13791, ISSN 1463-9076
DOI: 10.1039/c8cp00927a

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

Author(s): D. M. Foster, Th. Pavloudis, J. Kioseoglou, R. E. Palmer
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-10713-z

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

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, Issue 7/8, 2017, Page(s) 5450-5455, ISSN 2155-5435
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

Author(s): Marc Heggen, Martin Gocyla, Rafal E. Dunin-Borkowski
Published in: Advances in Physics: X, Issue 2/2, 2017, Page(s) 281-301, ISSN 2374-6149
DOI: 10.1080/23746149.2017.1282834