| Ref.No: | 62430100 |
| Start date: | 25.11.2024 |
| End date: | 31.08.2026 |
| Approval date: | 06.11.2024 |
| Department: | CHEMICAL ENGINEERING |
| Sector: | MATERIALS SCIENCE AND ENGINEERING |
| Financier: | UNIVERSITY OF PITTSBURGH |
| Budget: | 220.097,21 € |
| Public key: | 9ΓΤΗ46ΨΖΣ4-63Κ |
| Scientific Responsible: | Prof. IOANNIS MPOURMPAKIS |
| Email: | gmpourmp@chemeng.ntua.gr |
| Description: | THE RESEARCHERS AT NTUA WILL INVESTIGATE THE HYDROGEN EVOLUTION REACTION ON ANHYDROUS AND HYDRATED TUNGSTEN OXIDES HXWO3•2H2O, HXWO3•H2O AND HXWO3 AT PROTON COMPOSITION (DEGREE OF INTERCALATION), X LARGER THAN 0.5. THEY WILL USE DENSITY FUNCTIONAL THEORY (DFT) TO CALCULATE THE WATER-MEDIATED (HEYROVSKY) MECHANISM OF H2 FORMATION ON THE SURFACE OF THE CATALYSTS. IN ADDITION, SELECT CATALYSTS WILL BE DOPED WITH THE HETEROMETAL MO (GRADUAL REPLACEMENT OF W WITH MO) TO INVESTIGATE THE STABILITY OF THE MIXED OXIDE, THE THERMODYNAMICS OF PROTON INSERTION, AS WELL AS THE OXYGEN VACANCY FORMATION ENERGETICS. ADDITIONALLY, POLYOXOMETALATE (POM) CLUSTERS WILL BE BROUGHT TOGETHER IN A SUPERCELL TO INVESTIGATE THE INTRAMOLECULAR BOND BREAKING AND INTERMOLECULAR BOND FORMING EVENTS, AT ELEVATED TEMPERATURES USING AB-INITIO MOLECULAR DYNAMICS. |
