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Items: 23

1.

A Water Solvation Shell Can Transform Gold Metastable Nanoparticles in the Fluxional Regime.

Chan CH, Poignant F, Beuve M, Dumont E, Loffreda D.

J Phys Chem Lett. 2019 Mar 7;10(5):1092-1098. doi: 10.1021/acs.jpclett.8b03822. Epub 2019 Feb 25.

PMID:
30707843
2.

Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction.

Calle-Vallejo F, Pohl MD, Reinisch D, Loffreda D, Sautet P, Bandarenka AS.

Chem Sci. 2017 Mar 1;8(3):2283-2289. doi: 10.1039/c6sc04788b. Epub 2016 Dec 6.

3.

Promoter effect of hydration on the nucleation of nanoparticles: direct observation for gold and copper on rutile TiO2 (110).

Iachella M, Wilson A, Naitabdi A, Bernard R, Prévot G, Loffreda D.

Nanoscale. 2016 Sep 28;8(36):16475-85. doi: 10.1039/c6nr02466a. Epub 2016 Sep 6.

PMID:
27603921
4.

Capturing Solvation Effects at a Liquid/Nanoparticle Interface by Ab Initio Molecular Dynamics: Pt201 Immersed in Water.

de Morais RF, Kerber T, Calle-Vallejo F, Sautet P, Loffreda D.

Small. 2016 Oct;12(38):5312-5319. doi: 10.1002/smll.201601307. Epub 2016 Aug 17.

5.

Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors.

Calle-Vallejo F, Tymoczko J, Colic V, Vu QH, Pohl MD, Morgenstern K, Loffreda D, Sautet P, Schuhmann W, Bandarenka AS.

Science. 2015 Oct 9;350(6257):185-9. doi: 10.1126/science.aab3501.

6.

Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis.

Calle-Vallejo F, Sautet P, Loffreda D.

J Phys Chem Lett. 2014 Sep 18;5(18):3120-4. doi: 10.1021/jz501263e. Epub 2014 Aug 29.

PMID:
26276322
7.

Introducing structural sensitivity into adsorption-energy scaling relations by means of coordination numbers.

Calle-Vallejo F, Loffreda D, Koper MT, Sautet P.

Nat Chem. 2015 May;7(5):403-10. doi: 10.1038/nchem.2226. Epub 2015 Apr 6.

PMID:
25901818
8.

Coverage-dependent thermodynamic analysis of the formation of water and hydrogen peroxide on a platinum model catalyst.

de Morais RF, Franco AA, Sautet P, Loffreda D.

Phys Chem Chem Phys. 2015 May 7;17(17):11392-400. doi: 10.1039/c4cp03755c.

PMID:
25848757
9.

Fast prediction of adsorption properties for platinum nanocatalysts with generalized coordination numbers.

Calle-Vallejo F, Martínez JI, García-Lastra JM, Sautet P, Loffreda D.

Angew Chem Int Ed Engl. 2014 Aug 4;53(32):8316-9. doi: 10.1002/anie.201402958. Epub 2014 Jun 11.

PMID:
24919964
10.

Promoter Effect of Early Stage Grown Surface Oxides: A Near-Ambient-Pressure XPS Study of CO Oxidation on PtSn Bimetallics.

Jugnet Y, Loffreda D, Dupont C, Delbecq F, Ehret E, Cadete Santos Aires FJ, Mun BS, Aksoy Akgul F, Liu Z.

J Phys Chem Lett. 2012 Dec 20;3(24):3707-14. doi: 10.1021/jz301802g. Epub 2012 Dec 3.

PMID:
26291100
11.

Growth of a Pt film on non-reduced ceria: a density functional theory study.

Loffreda D, Delbecq F.

J Chem Phys. 2012 Jan 28;136(4):044705. doi: 10.1063/1.3678864.

PMID:
22299912
12.

Mechanistic and spectroscopic identification of initial reaction intermediates for prenal decomposition on a platinum model catalyst.

Haubrich J, Loffreda D, Delbecq F, Sautet P, Jugnet Y, Krupski A, Becker C, Wandelt K.

Phys Chem Chem Phys. 2011 Apr 7;13(13):6000-9. doi: 10.1039/c0cp02428g. Epub 2011 Feb 22.

PMID:
21344078
13.

Nature of adhesion of condensed organic films on platinum by first-principles simulations.

Laref S, Li Y, Bocquet ML, Delbecq F, Sautet P, Loffreda D.

Phys Chem Chem Phys. 2011 Jul 7;13(25):11827-37. doi: 10.1039/c0cp02285c. Epub 2011 Feb 22.

PMID:
21344076
14.

Fast prediction of selectivity in heterogeneous catalysis from extended Brønsted-Evans-Polanyi relations: a theoretical insight.

Loffreda D, Delbecq F, Vigné F, Sautet P.

Angew Chem Int Ed Engl. 2009;48(47):8978-80. doi: 10.1002/anie.200902800. No abstract available.

PMID:
19768819
15.

Restructuring of the Pt3Sn(111) surfaces induced by atomic and molecular oxygen from first principles.

Dupont C, Jugnet Y, Delbecq F, Loffreda D.

J Chem Phys. 2009 Mar 28;130(12):124716. doi: 10.1063/1.3096986.

PMID:
19334881
16.

Structural identification of conjugated molecules on metal surfaces by means of soft vibrations.

Loffreda D.

Angew Chem Int Ed Engl. 2006 Oct 6;45(39):6537-40. No abstract available.

PMID:
16955527
17.

First-principles study of CO adsorption and vibration on Au surfaces.

Loffreda D, Sautet P.

J Phys Chem B. 2005 May 19;109(19):9596-603.

PMID:
16852155
18.

Formation of a high coverage (3 x 3) NO phase on Pd(111) at elevated pressures: interplay between kinetic and thermodynamic accessibility.

Ozensoy E, Hess C, Loffreda D, Sautet P, Goodman DW.

J Phys Chem B. 2005 Mar 31;109(12):5414-7.

PMID:
16851573
19.

Theoretical evidence of PtSn alloy efficiency for CO oxidation.

Dupont C, Jugnet Y, Loffreda D.

J Am Chem Soc. 2006 Jul 19;128(28):9129-36.

PMID:
16834386
20.
21.

Ethene epoxidation selectivity inhibited by twisted oxametallacycle: a DFT study on Ag surface-oxide.

Bocquet ML, Loffreda D.

J Am Chem Soc. 2005 Dec 14;127(49):17207-15.

PMID:
16332067
22.

Catalytic hydrogenation of unsaturated aldehydes on Pt(111): understanding the selectivity from first-principles calculations.

Loffreda D, Delbecq F, Vigné F, Sautet P.

Angew Chem Int Ed Engl. 2005 Aug 19;44(33):5279-82. No abstract available.

PMID:
15959919
23.

New insights into ethene epoxidation on two oxidized Ag[111] surfaces.

Bocquet ML, Michaelides A, Loffreda D, Sautet P, Alavi A, King DA.

J Am Chem Soc. 2003 May 14;125(19):5620-1.

PMID:
12733886

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