ADVANCED CATALYST COMPUTING DESIGN: METAL NANOPARTICULATES SUPPORTED ON MIXED METAL OXIDES

Operation co-funded by EU cohesion policy (European Regional Development Fund (ERDF)) under the programme Multi-regional Spain - ERDF (2014ES16RFOP002), managing authority: Subdirección General de Gestión del FEDER, de la Dirección General de Fondos Europeos del Ministerio de Hacienda.. The source names no beneficiary for this operation. Location: Seville Province (NUTS ES618); Spain. Budget: total eligible expenditure EUR 61,589; EU co-financing EUR 49,271.2 (co-financing rate 80%), as stated by the source. Runs 2016-01-01 to 2019-12-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): ATTENUATING THE IMPACT OF GREENHOUSE GAS EMISSIONS ON GLOBAL WARMING AND CLIMATE CHANGE IS A MAJOR TECHNOLOGICAL CHALLENGE IN OUR SOCIETY. A ROUTE OF ENORMOUS INTEREST CONSISTS OF THE CAPTURE OF CARBON DIOXIDE AND ITS TRANSFORMATION INTO LIQUID HYDROCARBONS SUCH AS METHANOL, WHICH CAN BE USED BOTH AS FUEL AND AS A LINK IN SYNTHESIS. THIS PROJECT PROPOSES TO USE COMPUTATIONAL TECHNIQUES BASED ON THE METHODS OF QUANTUM CHEMISTRY AND SOLID STATE PHYSICS TO DESIGN AND DEVELOP ADVANCED CATALYSTS THAT ENABLE THE REALISATION OF THESE PROCESSES IN CONDITIONS OF PRESSURE AND TEMPERATURE CLOSE TO ENVIRONMENTAL ONES. TAKING AS A STARTING POINT THE FOUND ACTIVITY (GRACIANI ET AL., SCIENCE 2014) OF CATALYSTS FORMED BY COPPER NANOPARTICULATES SUPPORTED IN TITANIUM AND CERIUM OXIDE, THIS PROJECT AIMS TO CARRY OUT A DETAILED STUDY OF THE DIFFERENT FACTORS THAT AFFECT THE REACTIVITY OF THESE MATERIALS IN ORDER TO UNDERSTAND AND IMPROVE THEIR CATALITIC ACTIVITY IN WORKING CONDITIONS CLOSE TO ENVIRONMENTAL ONES. FROM A PRACTICAL POINT OF VIEW, MATERIALS CONSISTING OF NANOPARTICULATES OF CU, AU AND PT SUPPORTED ON TITANIUM CERIUM OXIDE AND YTRIO-OXIDE TITANIUM OXIDE, AS WELL AS POTASSIUM-PREACTIVATED TITANIUM OXIDE, WILL BE EXAMINED. IN PARALLEL, WE WILL EXAMINE THE ACTIVITY OF THESE MATERIALS AS CATALYSTS IN THE WATER DISPLACEMENT REACTION (CO + H2O CO2 + H2), A CLOSELY RELATED PROCESS. THE METHODOLOGY IS BASED ON CHARACTERISING THE ACTIVE SITES AND DETERMINING THE RELEVANT STRUCTURES OF THE POTENTIAL ENERGY SURFACE OF THE DIFFERENT ELEMENTARY STAGES THAT MAKE UP THE POSSIBLE MECHANISMS OF SURFACE REACTION, IN ORDER TO IDENTIFY BARRIERS, INTERMEDIATE COMPOUNDS, ETC. THAT ALLOW A MICROSCOPIC VISION OF THE GLOBAL PROCESS. THE DETERMINATION OF ENERGIES, STRUCTURES, AND ELECTRONIC PROPERTIES WILL BE BASED ON THE DENSITY FUNCTIONAL THEORY, DFT, USING PERIODIC CONDITIONS AND A GENERAL SUPERCELL MODEL.

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project "Advanced Catalyst Computing Design" focuses on using quantum chemistry methods to capture carbon dioxide and transform it into liquid hydrocarbons. It was co-funded by the EU with a budget of EUR 61,589, running from 2016 to 2019 in Seville, Spain. Suggested technology pillar: computing. Generated by AI from the public source text; it may contain errors and the original source is authoritative.