Utilisation of Solar Energy and Electrocatalytic Processes for the Low Energy Conversion of CO2 to Fuels and Chemicals

Lead Research Organisation: Cardiff University
Department Name: Chemistry

Abstract

One of the major current scientific and technological challenges concerns the conversion of carbon dioxide to fuels and useful products in effective and economically viable manner. This proposal responds to the major challenge of developing low energy routes to convert carbon dioxide to fuels and useful chemicals. The project has the following four main strands:

(i) The use of electricity generated by renewable technologies to reduce CO2 electrocatalytically, where we will develop new approaches involving the use of ionic liquid solvents to activate the CO2

(ii) The use of hydrogen in the catalytic reduction of CO2, where we will apply computational procedures to predict new materials for this key catalytic process and subsequently test them experimentally

(iii) The development of new materials for use in the efficient solar generation of hydrogen which will provide the reductant for the catalytic CO2 reduction

(iv) A detailed life cycle analysis which will assess the extent to which the new technology achieves the overall objective of developing low carbon fuels.

Our approach aims, therefore, to exploit renewably generated energy directly via the electrocatalytic route or indirectly via the solar generated hydrogen in CO2 utilisation for the formation of fuels and/or chemicals. The different components of the approach will be fully integrated to achieve coherent, new low energy technologies for this key process, while the rigorous life-cycle analysis will ensure that it satisfies the need for a low energy technology.

Planned Impact

The project will develop an integrated approach to CO2 conversion by photo-catalysis, thermal catalysis and electro-catalysis, driven by renewable energy sources, including solar, wind and nuclear energy. These are topics of great economic and societal relevance with substantial potential impact. Acquiring an improved fundamental understanding of these processes by modelling and functional characterisation will provide us with a strong basis for the design of low energy routes for CO2 to fuel synthesis.

There are three compelling societal driving forces for this research: (i) enhanced energy security, (ii) development of renewable fuels, and (iii) the reduction of greenhouse gas emissions. The UK government has committed to cut CO2 emission by 80 % by 2050. In order to realise this commitment, the demanding goal of developing clean and renewable energy with cheap and abundant natural resources must be achieved. Solar, nuclear and wind energy are regarded as the most suitable renewable energy sources to realise this goal.

Owing to its intrinsic economic and societal relevance the project will have wide impact, specifically in the following fields of substantial relevance to UK and international industry

(i) Solar energy technologies , especially related to solar generation of hydrogen

(ii) Technologies for conversion of CO2 to fuel and chemicals

(iii) Catalytic technologies for CO2 conversion

(iv) Ionic liquid technologies

(v) Electrocatalytic technologies

The project will also have broad and general impact in the areas of energy science and CO2 utilisation.

Our pathways to impact will ensure the maximum development of these and related impacts by strong engagement with potential users throughout the project.

The enabling technology developed will also benefit the UK economy by providing highly trained research workers whose skills will be necessary for R&D programmes required for market innovation to occur. The management and dissemination plans are designed to maximise impact. The research team assembled has significant experience in the dissemination of their research and promoting it to a wide range of stakeholders.

Publications

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Fidan T (2021) Functionalized Graphitic Carbon Nitrides for Environmental and Sensing Applications in Advanced Energy and Sustainability Research

 
Description The work has led to a new understanding of CO2 activation and of photochemical generation of H2. Since our last report there has been significant progress in the number of publications that we have produced. Importantly, the various aspects of the projects have been collaborating well together.
Exploitation Route The work when developed further will be of interest to industry and we have an active collaboration with Johnson Matthey. The work could lead to new pathways for CO2 utilisation and photocatalytic hydrogen generation.
Sectors Chemicals,Energy,Manufacturing, including Industrial Biotechology,Transport

URL http://www.lowcarbonresearchgroup.org.uk/
 
Description Johnson Matthey are very interested in the work and we have an active collaboration with them
Sector Chemicals,Energy,Manufacturing, including Industrial Biotechology,Transport
 
Title Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: A DFT study 
Description The catalytic activity of transition metal carbide towards the reduction of CO2 is very dependent on both the parent metal and the facet chosen, therefore, to model such activity each surface has to be examined separately. Data for four low Miller index surfaces of TiC, VC, NbC & ZrC is stored in one .xlsx file. The first four sheets give total and relative SCF energies (eV) for CO2 activation by the four low index surfaces of each carbide, physically and chemically adsorbed species are connected by a single fully optimised transition state species (where present). Sheet 5 contains the workfunction (as related to both the fermi level and vacuum energy) of each free and CO2 bound surface studied, with the corresponding bader charge analysis being given in sheet 6. The next four sheets give total and relative SCF energies (eV) for H2O activation by the four low index surfaces of each carbide, physically and chemically adsorbed species are again connected by a single transition state species. Sheet 11 contains the workfunction of each H2O bound surface studied, with the corresponding bader charge analysis being given in sheet 12. Sheet 13 demonstrates the lack of correlation between adsorption energies and OH bond lengths in the bound water molecules, whilst the final two sheets show total and relative SCF energies (eV) for the different coordination of both adsorbents on each surface studied. Data has been generated through the density functional theory as implemented in the VASP code, and therefore all information is in the form as provided by the software. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
URL https://research.cardiff.ac.uk/converis/portal/detail/Dataset/70602444?auxfun=<=en_GB
 
Title Electronic and surface energies supporting the article "Hydrogen adsorption for Transition Metal Carbides: A DFT Study" 
Description The data describes the interaction between molecular hydrogen and the low-index surfaces of four transition metal carbides, specifically TiC, VC, ZrC and NbC. The Excel file which constitutes the dataset reports the electronic energy of slab models of the aforementioned carbides as pristine and hydrogenated surfaces. The models are represent 2x2x3 supercells of the respective bulk materials but along the (001), (011) and (111) planes, the latter of which presenting both the carbon- and metal-terminated surface. Each of the 16 surfaces (4 carbides times 4 surfaces) is investigated after the interaction with 0, 2, 4, 8 and 16 hydrogen atoms. For each of these systems, the electronic energies of the individual slab models, the adsorption energies of the hydrogen per atom and the surface energies as a function of the chemical potential of H2 are reported. 
Type Of Material Database/Collection of data 
Year Produced 2019 
Provided To Others? Yes  
 
Description Collaboration with Johnson Matthey 
Organisation Johnson Matthey
Country United Kingdom 
Sector Private 
PI Contribution The research team have approached Johnson Matthey in order to gain an industrial input, as part of an ongoing collaboration.
Collaborator Contribution Contact between Johnson Matthey and the investigators of this project are helping to direct research towards areas of industrial interest.
Impact This collaboration has lead to the inclusion of industrial expertise into our research planing.
Start Year 2016
 
Description Francesc Illas (member of the advisory panel) 
Organisation University of Barcelona
Department Institute of Theoretical and Computational Chemistry
Country Spain 
Sector Academic/University 
PI Contribution Our research team contacted Professor Francesc Illas and invite him to join our advisory panel
Collaborator Contribution Professor Francesc Illas is a member of the advisory panel who is bringing his expertise to help evaluate the progress of our research
Impact The expertise of Professor Francesc Illas has been extremely valuable in helping direct the modelling of transition metal carbides
Start Year 2016
 
Description 255th American Chemical Society (ACS) National Meeting and Exposition 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The event provided a broad ranging network opportunity that provided useful advice on how to get results from this project published in ACS journals.
Year(s) Of Engagement Activity 2018
 
Description 6TH EuCheMS Congress in Seville next September 2016 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Invited speaker Christopher Hardacre presented a talk entitled: "CO2 Capture and Electrochemical Conversion using Super Basic Ionic Liquids"
Year(s) Of Engagement Activity 2016
 
Description A.J. Greer, S.F.R. Taylor, H. Daly, M. Quesne, J. Jacquemin, C. Hardacre. "Effect of Flue Gas Impurities on the CO2 Uptake of Superbase Ionic Liquids" International Conference on Carbon Dioxide Utilisation (ICCDU XVI), 2018, 27-30th August, Rio de Janeiro, Brazil 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact The International Conference on Carbon Dioxide Utilisation was held in Rio and included a wide range of international delegates. There was a focus on Brazilian/United Kingdom collaboration as part of those countries joint commitment to the 2018/2019 year of science.
Year(s) Of Engagement Activity 2018
 
Description A.J. Greer, S.F.R. Taylor, H. Daly, M. Quesne, R. Catlow, J. Jacquemin, C. Hardacre. "Effect of NO on the CO2 Uptake of Superbase Ionic Liquids" UK Catalysis Conference (UKCC), 2019, 9-11th January, Loughborough, U.K 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact The UK catalysis conference brought together catalytic chemists from around the UK. There was also many international delegates participating.
Year(s) Of Engagement Activity 2018
 
Description EUROPACAT 2017 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Participant Adam Greer gave a talk
Year(s) Of Engagement Activity 2017
URL http://www.europacat2017.eu/
 
Description Fabrizio Silveri, Matther G. Quesne, Alberto Roldan Martinez, Nora H. De Leeuw, C. Richard A. Catlow, "Hydrogen Adsorption on Transition Metal Carbides: A DFT Study" International Conference on Theoretical Aspects of Catalysis (ICTAC) June 24 - 28, 2018. UCLA campus, Los Angeles 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact ICTAC is a very high profile conference for all aspects of theoretical chemistry. A poster prize was awarded for this presentation
Year(s) Of Engagement Activity 2018
URL http://www.chem.ucla.edu/~ana/ICTAC2018.html
 
Description ICC (international Conference on Catalysis) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Invited Speaker Christopher Hardacre gave a talk
Year(s) Of Engagement Activity 2016
 
Description ICC (international Conference on Catalysis) 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Invited speaker Rebecca Taylor gave a talk
Year(s) Of Engagement Activity 2016
 
Description Junwang Tang*, Jul 2018 - 22nd International Conference of Photochemical Conversion and Storage of Solar Energy, Hefei, China 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Keynote Lecture given
Year(s) Of Engagement Activity 2018
URL http://ips22.csp.escience.cn/dct/page/1
 
Description Junwang Tang*, Mar 2018 - Annual UK Solar Fuel Network Symposium - University of York 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact Invited lecture and admittance to the advisory board
Year(s) Of Engagement Activity 2018
URL https://www.solarfuelsnetwork.com/6th-uk-solar-fuels-symposium
 
Description Junwang Tang*, May 2018 - 17th International Conference on Industrial Chemistry and Water Treatment, NY, USA 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Plenary talk given
Year(s) Of Engagement Activity 2018
URL https://industrialchemistry.conferenceseries.com/2018
 
Description Junwang Tang*, Sep 2018 - RSC Chemical Nanoscience & Nanotechnology Group Annual Symposium 2018: Nanotechnology for Energy and the Environment, London, UK 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Oral presentation and invitation to the scientific organising committee
Year(s) Of Engagement Activity 2018
URL http://www.rsc.org/events/detail/31734/rsc-chemical-nanoscience-and-nanotechnology-group-annual-symp...
 
Description Matthew G. Quesne*, Fabrizio Silveri, Nora H. de Leeuw, C. Richard A. Catlow, "Bulk, surface and catalytic properties of transition metal carbides" UK-China Researcher Links Workshop Agenda - Sustainable Systems for CO2 Utilisation: from Innovation to Practical Implementation 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact External funding was obtained to attend this China/UK workshop, for early career researchers. This event brought together researcher and policy makers from across the Uk and China.
Year(s) Of Engagement Activity 2018
 
Description Matthew G. Quesne,* Alberto Roldan, Nora H. De Leeuw, C. Richard A. "Bulk and surface properties of metal carbides: implications for catalysis" International Conference on Theoretical Aspects of Catalysis (ICTAC) June 24 - 28, 2018. UCLA campus, Los Angeles 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This oral presentation was given for the 17th ICTAC conference.
Year(s) Of Engagement Activity 2018
 
Description Matthew G. Quesne,* Alberto Roldan, Nora H. de Leeuw, C. Richard A. Catlow. "Bulk and surface properties of metal carbides: implications for catalysis" International Conference on Carbon Dioxide Utilisation (ICCDU XVI), 2018, 27-30th August, Rio de Janeiro, Brazil 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Oral presentation given at the International Conference on Carbon Dioxide Utilisation was held in Rio. There was a focus on Brazilian/United Kingdom collaboration as part of those countries joint commitment to the 2018/2019 year of science. To this end the delegates were invited to the British ambassador's home for networking opportunities.
Year(s) Of Engagement Activity 2018
 
Description Matthew G. Quesne,* Fabrizio Silveri, Alberto Roldan, Nora H. De Leeuw, C. Richard A. Catlow "Surface properties and catalytic activity of transition metal carbides and related (MAX) catalysts" UK Catalysis Conference (UKCC), 2019, 9-11th January, Loughborough, U.K 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact The UK catalysis conference brought together catalytic chemists from around the UK. There was also many international delegates participating.
Year(s) Of Engagement Activity 2018
 
Description Matthew G. Quesne,* Fabrizio Silveri, Nora H. De Leeuw, C. Richard A. Catlow "Advances in sustainable catalysis: A computational perspective" UK Catalysis Conference (UKCC), 2020, 7-9th January, Loughborough, U.K 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact The UKCC is one of the largest catalysis conferences in the UK and this talk provided a perspective of the ways modelling could complement experiment, with particular mention to this project
Year(s) Of Engagement Activity 2020
 
Description Oral presentation given at a Workshop on "Fighting CO2 Emissions: Next generation solutions" hosted in Queens College Belfast (27th Febuary" 2020) 
Form Of Engagement Activity A formal working group, expert panel or dialogue
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Dr. Rebecca Taylor gave presented "Effect of flue gas impurities on the capture and utilisation of CO2 in superbase inonic liquids" to a select group of researchers and policy makers
Year(s) Of Engagement Activity 2020
 
Description Rebecca Taylor,* Adam Greer, Helen Daly, Chris Hardacre, Matthew Quesne, Richard Catlow and Johan Jacquemin "Effect of Flue Gas Impurities on the Capture and Utilisation of CO2 in Superbase Ionic Liquids" UK Catalysis Conference (UKCC), 2020, 7-9th January, Loughborough, U.K 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Professional Practitioners
Results and Impact This talk focused on published outcomes from Theme 1 of the project.
Year(s) Of Engagement Activity 2020
 
Description SETAC Rome 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Changun Lee will give a platform presentation
Year(s) Of Engagement Activity 2018
URL https://rome.setac.org/
 
Description UK Catalysis Conference 2017 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Participant Adam Greer gave a talk
Year(s) Of Engagement Activity 2017
 
Description UK Catalysis Conference 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact Participant Adam Greer gave a talk
Year(s) Of Engagement Activity 2018
URL http://events.manchester.ac.uk/event/event:tq-j2j5qpnp-y3etg1/uk-catalysis-conference-2018
 
Description UK-India Newton Researchers Link Workshop: Rational designing of catalysts for the sustainable production of fuels and chemicals (Nov 2016, Chennai, India) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Professional Practitioners
Results and Impact This workshop focused on developing a network of researchers to promote collaboration between early career researchers in the UK and India.The main aim of this workshop was to establish a sustainable group of researchers who would be expected to develop strong link between:

(1) legal and non-legal actors in academia
(2) government actors in the UK and india
(3) the commerce and the NGO community.
Year(s) Of Engagement Activity 2016
 
Description Uk Catalysis Conference 2018 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact Matthew Quesne presented work from this grant to a broad audience of catalytic scientists, in the form of a poster.
Year(s) Of Engagement Activity 2018
URL http://events.manchester.ac.uk/event/event:tq-j2j5qpnp-y3etg1/uk-catalysis-conference-2018