Imperial College London

Dr Clotilde S. Cucinotta

Faculty of Natural SciencesDepartment of Chemistry

EPSRC Fellow
 
 
 
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Contact

 

+44 (0)20 7594 1169c.cucinotta

 
 
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Location

 

110KMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Publication Type
Year
to

28 results found

Long E, OBrien S, Lewis EA, Prestat E, Downing C, Cucinotta CS, Sanvito S, Haigh SJ, Nicolosi Vet al., 2017, An in situ and ex situ TEM study into the oxidation of titanium (IV) sulphide, npj 2D Materials and Applications, Vol: 1, ISSN: 2397-7132

Titanium (IV) sulphide (TiS2) is a layered transition metal dichalcogenide, which we exfoliate using liquid phase exfoliation. TiS2 is a candidate for being part of a range of future technologies. These applications are varied, and include supercapacitor and battery energy storage devices, catalytic substrates and the splitting of water. The driving force behind our interest was as a material for energy storage devices. Here we investigate a potential failure mechanism for such devices, namely oxidation and subsequent loss of sulphur. This degradation is important to understand, since these applications are highly property-dependent, and changes to the chemistry will result in changes in desired properties. Two approaches to study oxidisation were taken: ex situ oxidation by water and oxygen at room temperature and in situ oxidation by a 5% O2/Ar gas at elevated temperatures. Both sources of oxygen resulted in oxidation of the starting TiS2 flakes, with differing morphologies. Water produced amorphous oxide slowly growing in from the edge of the flakes. Oxygen gas at ≥375 °C produced crystalline oxide, with a range of structures due to oxidation initiating from various regions of the observed flakes.

Journal article

Bai M, Cucinotta CS, Jiang Z, Wang H, Wang Y, Rungger I, Sanvito S, Hou Set al., 2016, Current-induced phonon renormalization in molecular junctions, Phys. Rev. B, Vol: 94, Pages: 035411-035411

Journal article

Hanlon D, Backes C, Doherty E, Cucinotta CS, Berner NC, Boland C, Lee K, Harvey A, Lynch P, Gholamvand Z, Zhang S, Wang K, Moynihan G, Pokle A, Ramasse QM, McEvoy N, Blau WJ, Wang J, Abellan G, Hauke F, Hirsch A, Sanvito S, O'Regan DD, Duesberg GS, Nicolosi V, Coleman JNet al., 2015, Liquid exfoliation of solvent-stabilized few-layer black phosphorus for applications beyond electronics, NATURE COMMUNICATIONS, Vol: 6, ISSN: 2041-1723

Journal article

Cucinotta CS, Dolui K, Pettersson H, Ramasse QM, Long E, O'Brian SE, Nicolosi V, Sanvito Set al., 2015, Electronic Properties and Chemical Reactivity of TiS2 Nanoflakes, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 119, Pages: 15707-15715, ISSN: 1932-7447

Journal article

Knirsch KC, Berner NC, Nerl HC, Cucinotta CS, Gholamvand Z, McEvoy N, Wang Z, Abramovic I, Vecera P, Halik M, Sanvito S, Duesberg GS, Nicolosi V, Hauke F, Hirsch A, Colernan JN, Backes Cet al., 2015, Basal-Plane Functionalization of Chemically Exfoliated Molybdenum Disulfide by Diazonium Salts, ACS NANO, Vol: 9, Pages: 6018-6030, ISSN: 1936-0851

Journal article

Cucinotta CS, Kosa M, 2015, Electrochemical Interfaces for Energy Storage and Conversion, Encyclopedia of Nanotechnology, Publisher: Springer Netherlands, Pages: 1-14

Book chapter

Gkionis K, Obodo JT, Cucinotta C, Sanvito S, Schwingenschloegl Uet al., 2014, Molecular dynamics investigation of carbon nanotube junctions in non-aqueous solutions, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 2, Pages: 16498-16506, ISSN: 2050-7488

Journal article

Cucinotta CS, Rungger I, Sanvito S, 2012, First Principles Study of Electron Tunneling through Ice, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 22129-22138, ISSN: 1932-7447

Journal article

Cucinotta CS, Hughes D, Ballone P, 2012, Real-time real-space TD-DFT for atoms: Benchmark computations on a nonspherical logarithmic grid, PHYSICAL REVIEW B, Vol: 86, ISSN: 1098-0121

Journal article

Cunningham G, Lotya M, Cucinotta CS, Sanvito S, Bergin SD, Menzel R, Shaffer MSP, Coleman JNet al., 2012, Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds, ACS NANO, Vol: 6, Pages: 3468-3480, ISSN: 1936-0851

Journal article

Miceli G, Guzzo M, Cucinotta C, Bernasconi Met al., 2012, First Principles Study of Hydrogen Desorption from the NaAlH4 Surface Doped by Ti Clusters, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 4311-4315, ISSN: 1932-7447

Journal article

Miceli G, Cucinotta CS, Bernasconi M, Parrinello Met al., 2012, First Principles Study of the LiNH2/Li2NH Transformation (vol 114, pg 15174, 2010), JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 116, Pages: 2645-2645, ISSN: 1932-7447

Journal article

Cucinotta CS, Bernasconi M, Parrinello M, 2011, Hydrogen Oxidation Reaction at the Ni/YSZ Anode of Solid Oxide Fuel Cells from First Principles, PHYSICAL REVIEW LETTERS, Vol: 107, ISSN: 0031-9007

Journal article

Miceli G, Cucinotta CS, Bernasconi M, Parrinello Met al., 2010, First Principles Study of the LiNH2/Li2NH Transformation, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 114, Pages: 15174-15183, ISSN: 1932-7447

Journal article

Cucinotta CS, Miceli G, Raiteri P, Krack M, Kuehne TD, Bernasconi M, Parrinello Met al., 2009, Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study, PHYSICAL REVIEW LETTERS, Vol: 103, ISSN: 0031-9007

Journal article

Cucinotta CS, 2009, ORGN 305-Bifunctional catalysis by cinchona alkaloids: A mechanism explained, Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727

Conference paper

Cucinotta CS, Kosa M, Melchiorre P, Cavalli A, Gervasio FLet al., 2009, Bifunctional Catalysis by Natural Cinchona Alkaloids: A Mechanism Explained, CHEMISTRY-A EUROPEAN JOURNAL, Vol: 15, Pages: 7913-7921, ISSN: 0947-6539

Journal article

Cucinotta CS, Ruini A, Molinari E, Pignedoli CA, Catellani A, Caldas MJet al., 2008, Competitive chemisorption of bifunctional carboxylic acids on H : Si(100): A first-principles study, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 112, Pages: 10167-10175, ISSN: 1932-7447

Journal article

Raiteri P, Bussi G, Cucinotta CS, Credi A, Stoddart JF, Parrinello Met al., 2008, Unravelling the shuttling mechanism in a photoswitchable multicomponent bistable rotaxane, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, Vol: 47, Pages: 3536-3539, ISSN: 1433-7851

Journal article

Caldas MJ, Calzolari A, Cucinotta CS, 2007, Trimming Si surfaces for molecular electronics, 28th International Conference on the Physics of Semiconductors (ICPS-28), Publisher: AMER INST PHYSICS, ISSN: 0021-8979

Conference paper

Cucinotta CS, Ruini A, Catellani A, Stirling Aet al., 2006, Ab initio exploration of rearrangement reactions: Intramolecular hydrogen scrambling processes in acetone, JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 110, Pages: 14013-14017, ISSN: 1089-5639

Journal article

Cucinotta CS, Bonferroni B, Ferretti A, Ruini A, Caldas MJ, Molinari Eet al., 2006, First-principles investigation of functionalization-defects on silicon surfaces, 23rd European Conference on Surface Science (ECOSS-23), Publisher: ELSEVIER SCIENCE BV, Pages: 3892-3897, ISSN: 0039-6028

Conference paper

Cucinotta CS, Ruini A, Catellani A, Stirling Aet al., 2006, Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution, CHEMPHYSCHEM, Vol: 7, Pages: 1229-1234, ISSN: 1439-4235

Journal article

Cucinotta CS, Ruini A, Catellani A, Caldas MJet al., 2005, Tailoring the electronic properties of silicon with cysteine: A first-principles study, PHYSICAL REVIEW B, Vol: 72, ISSN: 2469-9950

Journal article

Cucinotta C, Ruini A, Caldas MJ, Molinari Eet al., 2005, Saturated carboxylic acids on silicon: a first-principles study, 27th International Conference on the Physics of Semiconductors (ICPS-27), Publisher: AMER INST PHYSICS, Pages: 1067-1068, ISSN: 0094-243X

Conference paper

Cucinotta CS, Ruini A, Caldas MJ, Molinari Eet al., 2004, Ab initio study of chemisorption reactions for carboxylic acids on hydrogenated silicon surfaces, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 108, Pages: 17278-17280, ISSN: 1520-6106

Journal article

Cucinotta C, Ballone P, 2004, Atomic polarizability by semi-local and non-local density-functional approximations, PHYSICA SCRIPTA, Vol: T109, Pages: 166-169, ISSN: 0031-8949

Journal article

Khatib R, Kumar A, Sanvito S, Sulpizi M, Cucinotta CSet al., The nanoscale structure of the Pt-water double layer under bias revealed

The nanoscopic mass and charge distribution within the double layer atelectrified interfaces plays a key role in electrochemical phenomena of hugetechnological relevance for energy production and conversion. However, in spiteof its importance, the nanoscopic structure of the double layer and itsresponse to an applied potential is still almost entirely unknown, even forPt-water, the most fundamental electrochemical interface. Using a general abinitio methodology which advances previous models towards a dynamic and morerealistic description of an electrode/electrolyte interface, we simulate forthe first time the nanoscopic structure of the Pt-water double layer and itsresponse to an applied potential, in realistic solution conditions. We revealthat the nanoscopic metal/surface structure and charging are not captured bytraditional capacitor models, as the electrode polarization is associated witha charge oscillation within the double layer and a densification of the waterlayer in contact with the electrode, both of which strongly depend on theapplied potential. Furthermore, we demonstrate that the interface dipole is notdetermined by the reorientation of the first water layer in contact with theelectrode, but by its charging state in combination with its number density,while water reorientation becomes relevant only in the second water layer. Ourfindings will be essential to develop highly realistic models for the catalyticprocesses at the Pt-water interface.

Working paper

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