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QM-FORMa

QM-FORMa. DESIGNING NEW MATERIALS WITH QUANTUM MECHANICS. Daniele Selli and Cristiana Di Valentin University of Milano- Bicocca Milan , Italy daniele.selli@unimib.it cristiana.divalentin@unimib.it www.nanoqlab.mater.unimib.it www.qm -forma.com

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QM-FORMa

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  1. QM-FORMa DESIGNING NEW MATERIALS WITH QUANTUMMECHANICS Daniele Selli and Cristiana Di Valentin University of Milano-Bicocca Milan,Italy daniele.selli@unimib.itcristiana.divalentin@unimib.it www.nanoqlab.mater.unimib.it www.qm-forma.com Daniele SelliQM-FORMa–23/10/2018Darmstadt

  2. Collaborations: AnnabellaSelloni – Princeton University Yoshiyasu Matsumoto – Kyoto University Gotthard Seifert – TUD Stefano Agnoli – University of Padova Cristina Africh – CNR-IOM AsmusOugaardDohn– Iceland University Jens-Jørgen Mortensen - DTU NanoQlab team: TheGroup Computational Infrastructures:  ~ 1500 Intel Xeon processor cores (ERC). Total computational power: 60 TeraFLOPS.  Access to the Italian Supercomputer center CINECA. Dr. Daniele Selli Daniele Perilli Prof. Cristiana Di Valentin Lorenzo Ferraro Laura Trovato Dr. Gianluca Fazio Simone Piantanida Dr. ValentinaCantatore Dr. AsmusOugaardDohn CostanzaRonchi Dr. Hongsheng Liu Martina Datteo Enrico Bianchetti Dr. MoloudKaviani Lisa Titze Daniele Selli QM-FORMa

  3. RESEARCH TOPICS: • 2D MATERIALS • (GRAPHENE, GRAPHENE OXIDE, • h-BN, WSe2). • 0D MATERIALS • (SEMICONDUCTING OXIDE • NANOPARTICLES) . Activity ELECTROCHEMISTRY CATALYSIS NANOMEDICINE PHOTOCATALYSIS Daniele Selli QM-FORMa

  4. RESEARCH TOPICS: • 2D MATERIALS • (GRAPHENE, GRAPHENE OXIDE, • h-BN, WSe2). • 0D MATERIALS • (SEMICONDUCTING OXIDE • NANOPARTICLES) . Activity ELECTROCHEMISTRY CATALYSIS NANOMEDICINE PHOTOCATALYSIS Daniele Selli QM-FORMa

  5. SUBSTITUTION OF Pt WITH DOPED GRAPHENE AT THE FUEL CELL CATHODE AND ANODE =U0-Uonset = 0.29 V =U0-Uonset = 0.47 V Electrochemistry MOR ORR J. Catal. 2014, 318, 203. Int. J. Quantum Chem.2016, 116, 1623. Daniele Selli QM-FORMa

  6. METHANOL OXIDATION REACTION and OXYGEN REDUCTION REACTION CH3OH + H2O CO2+ 6H+ + 6e− O2 + 4H+ + 4e− 2H2O Electrochemistry MOR overpotential,=U0-Uonset = 0.47 V ORR overpotential, =U0-Uonset = 0.29 V BORON DOPED GRAPHENE Nørskovand co. (J. Phys. Chem. B 2004, 108, 17886-17892) Daniele Selli QM-FORMa

  7. RESEARCH TOPICS: • 2D MATERIALS • (GRAPHENE, GRAPHENE OXIDE, • h-BN, WSe2). • 0D MATERIALS • (SEMICONDUCTING OXIDE • NANOPARTICLES) . Activity ELECTROCHEMISTRY CATALYSIS NANOMEDICINE PHOTOCATALYSIS Daniele Selli QM-FORMa

  8. REACTIVITY AT THE INTERFACE BETWEEN BIDIMENSIONAL (2D) MATERIALS AND METAL OXIDES Oxygen reactivity at the interface between graphene/doped-graphene and TiO2 Water reactivity at the interface between defective-graphene and TiO2 Catalysis JACS 2016, 138, 7365 ACS Appl. Mat. Int. 2018, 10, 5793. CATALYSIS UNDER COVER Daniele Selli QM-FORMa

  9. REACTIVITY AT THE INTERFACE BETWEEN BIDIMENSIONAL (2D) MATERIALS AND METALS Catalysis Water reactivity at the interface between graphene/defective-graphene and copper Oxygen reactivity at the interface between graphene(doped-graphene)/copper graphene H2O Cu Surf. Sci.2015634, 68; JPCC 2015 119,6056. ACS Appl. Mat. Int. 2017, 9, 29932. CATALYSIS UNDER COVER Daniele Selli QM-FORMa

  10. RESEARCH TOPICS: • 2D MATERIALS • (GRAPHENE, GRAPHENE OXIDE, • h-BN, WSe2). • 0D MATERIALS • (SEMICONDUCTING OXIDE • NANOPARTICLES) . Activity ELECTROCHEMISTRY CATALYSIS NANOMEDICINE PHOTOCATALYSIS Daniele Selli QM-FORMa

  11. D D+ • PHOTO-ACTIVATED CATALYSIS IN TiO2 NANOPARTICLES 1.96 eV Coupling with Lattice Vibration h+ hν≥ Eg Photocatalysis CB TiO2 h+ A- e– h+/e– A e– ChargeTrapping & Redox Processes VB e– Free Exciton (Delocalized electron/holepair) Self-TrappedExciton (STE) Excitation DFT indicates an easy migration of the charge carriers to the surface of the nanoparticle Nano Energy 2016, 27, 673. Daniele Selli QM-FORMa

  12. RESEARCH TOPICS: • 2D MATERIALS • (GRAPHENE, GRAPHENE OXIDE, • h-BN, WSe2). • 0D MATERIALS • (SEMICONDUCTING OXIDE • NANOPARTICLES) . Activity ELECTROCHEMISTRY CATALYSIS NANOMEDICINE PHOTOCATALYSIS Daniele Selli QM-FORMa

  13. SMART MULTIFUNCTIONAL BIOINORGANIC NANOHYBRIDS Nanomedicine NANOPARTICLEMODELING COATING ERC-Consolidator BIOINOHYB Daniele Selli QM-FORMa

  14. REAL SIZE TiO2 NANOPARTICLES IN AQUEOUS ENVIRONMENT QM QM/MM + 8000 H2O Nanomedicine • PEG(Polyethylene Glycol) COATING TO IMPROVE BIOCOMPATIBILITY 2.2 nm ACS Appl. Mat. Int. 2018, 10, 29943; JCP 2017, 147, 164701; JCTC 2017, 13,3862. MUSHROOM BRUSH NP NP JPCC2016, 120, 29190. Daniele Selli QM-FORMa

  15. THANK YOU FOR YOUR ATTENTION!

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