Publications

- T. E. Jones, R. Wyrwich, S. Böcklein, E. Carbonio, M. Greiner, A. Klyushin, W. Moritz, A. Locatelli, T. Menteş, M. Niño, A. Knop-Gericke, R. Schlögl, S. Günther, J. Wintterlin, S. Piccinin
The selective species in ethylene epoxidation on silver
submitted

 M. T. Greiner, T. E. Jones, S. Beeg, L. Zwiener, M. Scherzer, F. Girgsdies, S. Piccinin, M. Armbrüster, A. Knop-Gericke, R. Schlögl
Free-atom-like d-states in dilute bimetallic catalysts 
submitted


2018

[47] E. A. Carbonio, T. C.R. RochaA. Klyushin, I. Píš, E. Magnano, S. Nappini,  S. Piccinin, A.Knop-Gericke, R. Schlögl, T. E. Jones
Are Multiple Oxygen Species Selective in Ethylene Epoxidation on Silver?
Chem. Sci. (2018) [link] DOI: 10.1039/C7SC04728B

2017

[46] S. Piccinin, D. Rocca and M. Pastore
Role of solvent in the energy level alignment of dye-sensitized NiO interfaces
J. Phys. Chem. C 121, 22286-22294 (2017) [link] DOI: 10.1021/acs.jpcc.7b08463

[45] N. Ansari, K. Ulman, M. Farnesi Camellone, N. Seriani, R. Gebauer, and S. Piccinin
Hole localization in Fe2O3 from density functional theory and wavefunction-based methods
Phys. Rev. Materials 1, 035404 (2017) [link] DOI: 10.1103/PhysRevMaterials.1.035404

[44] V. Pfeifer, T.E. Jones, J. Velasco Vélez, R. Arrigo, S. Piccinin, M. Hävecker, A. Knop-Gericke and R. Schlögl
In situ observation of reactive oxygen species forming on oxygen-evolving iridium surfaces
Chem. Sci. 8, 2143-2149 (2017) [link] DOI: 10.1039/C6SC04622C

[43] S. Piccinin and M. Stamatakis
Steady-state CO oxidation on Pd(111): first-principles kinetic Monte Carlo simulations and microkinetic analysis, 
Topics in Catalysis 60, 141-151 (2017) [link] DOI: 10.1007/s11244-016-0725-5

[42] K. Ulman, M-T. Nguyen, N. Seriani, S. Piccinin, R. Gebauer
A unified picture of water oxidation on bare and gallium oxide covered hematite from density functional theory
ACS Catalysis 7, 1793-1804 (2017) [linkDOI: 10.1021/acscatal.6b03162
 
[41] T. Lee, Y. Lee, S. Piccinin and A. Soon
Ab initio  thermodynamics of surface oxide structures undercontrolled growth conditions
J. Phys. Chem. C 121 (4), 2228–2233 (2017) [linkDOI: 10.1021/acs.jpcc.6b11445

2016

[40] T. E. Jones, R. Wyrwich, S. Böcklein, T. C. R. Rocha, E. A. Carbonio, A. Knop-Gericke, R. Schlögl, S. Günther, J. Wintterlin, S. Piccinin
Oxidation of ethylene on oxygen reconstructed silver surfaces
J. Phys. Chem. C 120, 28630–28638 (2016) [linkDOI: 10.1021/acs.jpcc.6b10074

[39] V. Pfeifer, T. E. Jones, S. Wrabetz, C. Massué, J. Velasco-Velez, R. Arrigo, M. Scherzer, S. Piccinin, M. Hävecker, A. Knop-Gericke, R. Schlögl
Reactive oxygen species in iridium-based OER catalysts
Chemi. Sci. 7, 6791-6795 (2016) [linkDOI: 10.1039/C6SC01860B

[38] C. Struzzi, C.S. Praveen, M. Scardamaglia, N.I. Verbitskiy, A.V. Fedorov, M. Weinl, M. Schreck, A. Grüneis, S. Piccinin, S. Fabris, and L. Petaccia
Controlled thermodynamics for tunable electron doping of graphene on Ir(111)
Phys Rev. B 94, 085427 (2016)  [link] DOI: 10.1103/PhysRevB.94.085427

[37] V. Pfeifer, T.E. Jones, J.J. Velasco Vélez, C. Massué, R. Arrigo, D. Teschner, F. Girgsdies, M. Scherzer, M. Greiner, J. Allan, M. Hashagen, G. Weinberg, S. Piccinin, M. Hävecker, R. Schlögl, A. Knop-Gericke
The electronic structure of iridium and its oxides
Surface and Interface Analysis 48(5), 261-273, (2016)  [linkDOI: 10.1002/sia.5895

[36] M. Stamatakis and S. Piccinin
Rationalising the relation between adlayer structure and observed kinetics in catalysis
ACS Catalysis 6, 2105–2111 (2016) [linkDOI: 10.1021/acscatal.5b02876

[35] V. Pfeifer, T. E. Jones, J. J. Velasco Vélez, C. Massué, R. Arrigo, D. Teschner, F. Girgsdies, M. Scherzer, J. Allan, M. Hashagen, G. Weinberg, S. Piccinin, M. Hävecker, R. Schlögl, A. Knop-Gericke
The Electronic Structure of Iridium Oxide Electrodes Active in Water Splitting
Phys. Chem. Chem. Phys. 18, 2292-2296 (2016) [linkDOI: 10.1039/C5CP06997A

2015


[34] T. E. Jones, T. C. R. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlögl and S. Piccinin
Insights into the electronic structure of the oxygen species active in alkene epoxidation on silver
ACS Catalysis 5, 5846-5850 (2015) [link] (ACS Editors' Choice)

[33] A. Fedorov, C. S. Praveen, N. Verbitskiy, D. Haberer, D. Usachov, D. Vyalikh, A. Nefedov, C. Wöll, L. Petaccia, Luca; S. Piccinin, H. Sachdev, M. Knupfer, B. Buechner, S. Fabris, A. Grueneis
Efficient gating of epitaxial boron nitride monolayers by ionic functionalization
Phys. Rev. B 92, 125440 (2015)  [link]

[32] S. Piccinin and S. Fabris
Water Oxidation by Ru-Polyoxometalate Catalysts: Overpotential Dependency on the Number and Charge of the Metal Centers
Inorganics 3, 374-387 (2015)  [link]

[31] C.S. Praveen, S. Piccinin and S. Fabris
Adsorption of alkali adatoms on graphene supported by the Au/Ni(111) surface
Phys. Rev. B 92, 075403 (2015) [link]

[30] C. Ma, L. Martin-Samos, S. Fabris, A. Laio, S. Piccinin
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
Comp. Phys. Comm. 195, 191-198 (2015)  [link]

[29] A. Rossi, S. Piccinin, V. Pellegrini, S. de Gironcoli, V. Tozzini 
Nano-scale corrugations in graphene: a Density Functional Theory based of structure, electronic properties and hydrogenation
J. Phys. Chem. C 119 (14), 7900-7910 (2015) [link]

[28] T. E. Jones, T. C. R. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlögl, and S. Piccinin
Thermodynamic and spectroscopic properties of oxygen on silver under an oxygen atmosphere 
Phys. Chem. Chem. Phys. 17, 9288-9312 (2015) [link]

[27] L. Dietz, S. Piccinin and M. Maestri 
Mechanistic insights into the CO2 activation on metal surfaces 
J. Phys. Chem. C 119, 4959-4966 (2015) [link]

[26] M.-T. Nguyen, S. PiccininN. Seriani and R. Gebauer 
Photo-oxidation of water on defective hematite(0001) 
ACS Catalysis 5, 715-721 (2015)  [link]

2014

[25] S. Piccinin and M. Stamatakis 
CO oxidation on Pd(111): a first-principles based kinetic Monte Carlo study 
ACS Catalysis 4, 2143-2152 (2014)  [link]

[24] C. Ma, S. Piccinin and S. Fabris
Rigid- and polarizable-ion potentials for modeling Ru-polyoxometalate catalysts for water oxidation 
Acta Chim. Slo. 61, 302-307 (2014)  [link]

[23] T. E. Jones, T. C. R. Rocha, A. Knop-Gericke, C. Stampfl, R. Schlögl, and S. Piccinin 
Adsorbate induced vacancy formation on silver surfaces 
Phys. Chem. Chem. Phys. 16, 9002-9014 (2014) [link]
 
[22] M. Fronzi, S. PiccininB. Delley, E. Traversa and C. Stampfl 
CHx adsorption (x=1-4) and thermodynamic stability on the CeO2 (111) surface: A first-principles investigation 
RSC Advances 4, 12245-12251(2014) [link]
 
[21] M.-T. Nguyen, N. Seriani, S. Piccinin and R. Gebauer 
Photo-driven oxidation of water on alpha-Fe2O3 surfaces: an ab-initio study 
J. Chem. Phys. 140, 064703 (2014) [link]
 
[20] C. Ma, S. Piccinin and S. Fabris 
Interface structure and reactivity of water-oxidation Ru–polyoxometalate catalysts on functionalized graphene electrodes 
Phys. Chem. Chem. Phys. 16, 5333-5341 (2014) [link]

2013

[19] K. Kwapien, S. Piccinin and S. Fabris
Energetics of Water Oxidation Catalyzed by Cobalt Oxide Nanoparticles: Assessing the Accuracy of DFT and DFT+U Approaches Against Coupled Cluster Methods
J. Phys. Chem. Letters 4, 4223–4230 (2013) [link]

[18] D. Haberer, L. Petaccia, A. V. Fedorov, C. S. Praveen, S. Fabris, S. Piccinin, O. Vilkov, D. V. Vyalikh,
A. Preobrajenski, N. I. Verbitskiy, H. Shiozawa, J. Fink, M. Knupfer, B. Buchner and A. Grueneis
Anisotropic Eliashberg function and electron-phonon coupling in doped graphene
Phys. Rev. B 88, 081401(R) (2013) [link]

[17] T.E. Jones, S. Piccinin and C. Stampfl
Relativity and nobility of gold
Mat. Chem. Phys. 141, 14-17 (2013) [link]

[16] L.N. Nguyen, S. de Gironcoli and S. Piccinin
Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors (JCP Editors' Choice for 2013)
J. Chem. Phys. 138, 184707 (2013) [link]

[15] S. Piccinin, A. Sartorel, G. Aquilanti, A. Goldoni, M. Bonchio and S. Fabris
Water oxidation surface mechanisms replicated by a totally inorganic tetraruthenium-oxo molecular complex
Proc. Natl. Acad. Sci. USA 110(13), 4917-4922 (2013) [link]

2012

[14] X. L. Hu, S. Piccinin, A. Laio and S. Fabris
Atomistic structure of Cobalt-Phosphate nanoparticles for catalytic water oxidation
ACS Nano 6, 10497-10504 (2012), [link]

[13] C. Ma, S. Piccinin and S. Fabris 
Reaction mechanisms of water splitting and H2 evolution by a Ru(II)-pincer complex identified with ab-initio metadynamics in explicit solvent
ACS Catalysis 2, 1500-1506 (2012), [link]

[12] S. Zafeiratos, S. Piccinin and D. Teschner
Alloys in catalysis: phase separation and surface segregation phenomena in response to the reactive environment
Catal. Sci. Technol. 2, 1787-1801 (2012), [link]

2011

[11] N. L. Nguyen, S. Piccinin and S. de Gironcoli 
Stability of Intermediate States for Ethylene Epoxidation on Ag-Cu Alloy Catalyst: A First-Principles Investigation 
J. Phys. Chem. C 115, 10073–10079 (2011), [link]

[10] S. Piccinin and S. Fabris
First principles study of water oxidation catalyzed by a tetraruthenium-oxo core embedded in polyoxometalate ligands 
Phys. Chem. Chem. Phys. 13, 7666-7674 (2011), [link]

2010

[9] S. Piccinin, N. L. Nguyen, C. Stampfl and M. Scheffler
First-principles study of the mechanism of ethylene epoxidation over Ag-Cu particles 
J. Mater. Chem. 20, 10521-10527 (2010), [link]

[8] S. Piccinin and C. Stampfl 
Predicting order-disorder phase transitions of O/Pd(111) from ab initio Wang-Landau Monte Carlo calculations 
Phys. Rev. B 81, 155427 (2010), [link]

[7] S. Piccinin, S. Zafeiratos, C. Stampfl, T.W. Hansen, M. Havecker, D. Teschner, V.I. Bukhtiyarov, F. Girgsdies, A. Knop-Gericke, R. 
Schlögl and M. Scheffler
An alloy catalyst in a reactive environment: the example of Ag-Cu particles for ethylene epoxidation 
Phys. Rev. Lett. 104, 035503 (2010), [link]

2009

[6] M. Fronzi, S. Piccinin, B. Delley, E. Traversa and C. Stampfl 
Water adsorption on the stoichiometric and reduced CeO2(111) surface:A first-principles investigation 
Phys. Chem. Chem. Phys. 11, 9188 (2009), [link]

[5] S. Piccinin, C. Stampfl and M. Scheffler 
Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study 
Surf. Sci. 603, 1467 (2009), [link]

2008

[4] C. Stampfl, A. Soon, S. Piccinin, H. Q. Shi and H. Zhang 
Bridging the temperature and pressure gaps: Close-packed transition metal surfaces in an oxygen environment 
J. Phys.: Conden. Matter 20, 184021 (2008), [link]

[3] S. Piccinin, C. Stampfl and M. Scheffler 
First-principles investigation of Ag-Cu alloy surfaces in and oxidizing environment 
Phys. Rev. B 77, 075426 (2008), [link]

< 2008                                                                                                                                                                                                                                                                
[2] R. Gebauer, S. Piccinin and R. Car 
Quantum collision current in electronic circuits  
ChemPhysChem 6, 1727 (2005), [link]

[1] S. Piccinin, A. Selloni, S. Scandolo, R. Car and G. Scoles 
Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study 
J. Chem. Phys. 119, 6729 (2003), [link]

Book Chapters

[2] M. T. Darby, S. Piccinin and M. Stamatakis 
First principles-based kinetic Monte Carlo simulation in catalysis
in: Physics of Surface, Interface and Cluster Catalysis, Ed. H Kasai and M C S Escaño, Chapter 4, Pages 4-1 to 4-38
doi:10.1088/978-0-7503-1164-9ch4
Published March 2016, IOP Publishing Ltd 2016 [link]

[1] C. Stampfl and S. Piccinin 
Surface Chemistry and Catalysis from Ab initio-based Multiscale Approaches
in: Computational Methods for Large systems Electronic Structure Approaches for Biotechnology and Nanotechnology, Ed. Jeffrey R. Reimers, Chapter 17, Pages 562-584
ISBN: 978-0-470-48788-4
Published September 2011, John Wiley & Sons 2011 [link]