Next generation ammonia synthesis: a highly integrated computational modelling and experimental approach
Lead Research Organisation:
UNIVERSITY COLLEGE LONDON
Department Name: Chemistry
Abstract
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Organisations
People |
ORCID iD |
| Richard Catlow (Principal Investigator) |
Publications
Al Sobhi S
(2023)
A Comparison of the Reactivity of the Lattice Nitrogen in Tungsten Substituted Co3 Mo3 N and Ni2 Mo3 N.
in ChemSusChem
Daisley A
(2023)
Experimental and theoretical investigations on the anti-perovskite nitrides Co3CuN, Ni3CuN and Co3MoN for ammonia synthesis.
in Faraday discussions
Gianolio D
(2024)
Correction to "Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO2 over C-Supported Cu-Based Systems".
in ACS catalysis
Gianolio D
(2023)
Interfacial Chemistry in the Electrocatalytic Hydrogenation of CO2 over C-Supported Cu-Based Systems.
in ACS catalysis
Higham MD
(2023)
Mechanism of ammonia synthesis on Fe3Mo3N.
in Faraday discussions
Jurado A D
(2025)
Mechanism of CO2 conversion to methanol on a highly representative model Cu/ZnO interface
in Journal of Catalysis
Laassiri S
(2021)
Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis.
in Faraday discussions
Shao L
(2024)
Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases.
in iScience
Sun S
(2024)
Multiscale Investigation of the Mechanism and Selectivity of CO 2 Hydrogenation over Rh(111)
in ACS Catalysis
Zeinalipour-Yazdi CD
(2021)
Mechanistic aspects of ammonia synthesis on Ta3N5 surfaces in the presence of intrinsic nitrogen vacancies.
in Physical chemistry chemical physics : PCCP
| Description | The application of computational techniques has elucidated some of the fundamental atomistic structures and processes in key nitride ammonia synthesis catalysts including the following: Fe3Mo3N is a highly active catalyst for ammonia synthesis and, in common with the previously studied isostructural Co3Mo3N system, the associative Eley-Rideal Mars van Krevelen mechanism affords a less energy demanding reaction pathway compared to the dissociative Langmuir-Hinshelwood mechanism. Fe3Mo3N is more resistant to loss of lattice nitrogen compared to the isostructural Co3Mo3N, with the surface N vacancy formation energy being more endothermic; conversely, activation of molecular N2 is enhanced at the surface vacancy site in Fe3Mo3N. Calculated decomposition energies for anti-perovskite ternary metal nitrides correspond with the experimentally observed looping behaviour. The calculations also revealed the potential role of surface stability in determining the activity of surface lattice N in these materials. Surface lattice N in Ni2Mo3N is less active compared to the Co3Mo3N and Fe3Mo3N phases. The presence of subsurface W does not have a significant impact on the surface lattice N vacancy formation energy, or N2 activation, with ongoing work investigating the complete reaction mechanism. |
| Exploitation Route | We are liaising with and guiding experimental studies |
| Sectors | Chemicals Energy Manufacturing including Industrial Biotechology |
| Description | Ammonia Symposium, Nottingham |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | Attendance at the Ammonia Symposium at Nottingham University. The symposium provided an opportunity to discuss active areas of research in ammonia synthesis catalysis and to discuss options for future collaborations and avenues for further investigation. |
| Year(s) Of Engagement Activity | 2023 |
| Description | Chem 4 Energy Conference, Potchefstroom, South Africa |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Other audiences |
| Results and Impact | An oral presentation on the mechanism of ammonia synthesis over a model Fe3Mo3N(111) surface. The talk covered recently published results that provide insights into the activity of ternary metal nitrides for ammonia synthesis and the mechanism by which ammonia production takes place. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.rsc.org/events/detail/76016/chem4energy-annual-conference |
| Description | EuropaCat Conference, Prague, Czech Republic |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | A poster presentation on the activity of Ni2Mo3N surfaces for ammonia synthesis and its comparison with Co3Mo3N. The poster intended to inform the audience of progress in ongoing computational investigations conducted in tandem with experimental studies. |
| Year(s) Of Engagement Activity | 2023 |
| URL | https://www.europacat2023.cz/ |
| Description | German Catalysis Meeting, Weimar |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Third sector organisations |
| Results and Impact | A poster presentation on the mechanism of ammonia synthesis over a model Fe3Mo3N(111) surface. The poster provided an overview of new results obtained intended to be shared and discussed with fellow researchers attending the conference. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://dechema.de/en/katalytiker2022.html |
| Description | ICC, Lyon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | A poster presentation on the mechanism of ammonia synthesis on Ni2Mo3N surfaces and the impact of tungsten promotion. The poster intended to inform the audience of progress in ongoing computational investigations conducted in tandem with experimental studies. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.icc-lyon2024.fr/ |
| Description | ICTAC Conference, Lyon |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Third sector organisations |
| Results and Impact | A poster presentation on the mechanism of ammonia synthesis over a model Fe3Mo3N (111) surface. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://ictac2022.univ-lyon1.fr/en/pages/ictac-2022-home |
| Description | ICTAC, Sevilla, September 2024 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | An oral presentation on the mechanism of ammonia synthesis over Fe3Mo3N(111) surfaces. The talk intended to exhibit new results published in the last year that reveal insights into the activity of ternary metal nitrides for ammonia synthesis and the mechanism by which ammonia production takes place. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://gestioneventos.us.es/xx-international-conference-on-theoretical-aspects-of-catalysis |
| Description | Oral presentation at Chemmeet 2022 about the Topology of active site geometries in HCP and FCC nanoparticles and surfaces |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | This was an international conference with speakers from over 20 countries. My talk received excellent feedback from the organisers that thought it offers a new approach at looking at the active site of catalysts. I received also a few questions from the audience that were academics at universities in europe, china and the US. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://chemeetconference.com/ |
| Description | Poster presentation about the topology of the active site in cayalysts at the UK Catalysis summer con |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | This was a nice conference that attracted participants from other educational and research institutions in the UK and from schools. My presentation of a poster had at least 20-30 participants of the conference that wanted more information about it. It received excellent feedback as this model was interacting not only to physical chemists but also mathematicians and biologists. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://ukcatalysishub.co.uk/uk-catalysis-hub-summer-conference-2022/ |
| Description | Talk about the Elucidation of an associative mechanism for ammonia synthesis on Co3Mo3N chemistry international webinar |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | This talk was at an international webinar that had participants from over 30 countries. The presentation received many questions and feedback from the audience which showed great interest in our publication. This is evident from our recent invitation to participate in a special issue in a Catalysis journal about "Sustainable ammonia synthesis". |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://chemistry.uniteexplores.com/ |
| Description | UK Catalysis Conference |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Third sector organisations |
| Results and Impact | A poster presentation on the mechanism of ammonia synthesis over a model Fe3Mo3N(111) surface. The poster was intended to provide insights into a new project, outline the methods and objectives, as well as presenting new results, intended to fuel discussion with fellow researchers attending the conference. |
| Year(s) Of Engagement Activity | 2022 |
| Description | UK Catalysis Conference, Loughborough |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | A poster presentation on the mechanism of ammonia synthesis on Ni2Mo3N surfaces and the impact of tungsten promotion. The poster intended to inform the audience of progress in ongoing computational investigations conducted in tandem with experimental studies. |
| Year(s) Of Engagement Activity | 2025 |
| URL | https://www.ukcatalysisconference.co.uk/ |
| Description | UK Catalysis Conference, Loughborough |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | An oral presentation on the mechanism of ammonia synthesis over Fe3Mo3N(111) surfaces. The talk intended to exhibit new results published in the last year that reveal insights into the activity of ternary metal nitrides for ammonia synthesis and the mechanism by which ammonia production takes place. |
| Year(s) Of Engagement Activity | 2024 |
| URL | https://www.ukcatalysisconference.co.uk/conference-information |
| Description | UK Catalysis Hub Summer Conference |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Third sector organisations |
| Results and Impact | An oral presentation on the mechanism of ammonia synthesis on model Fe3Mo3N (111) surfaces. Novel research was presented to an audience representative of the catalysis research community and consisting of many leading researchers. |
| Year(s) Of Engagement Activity | 2022 |
| URL | https://ukcatalysishub.co.uk/mechanism-of-ammonia-synthesis-on-a-fe3mo3n-surface/ |