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Items: 43

1.

Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts.

Granda-Marulanda LP, Builes S, Koper MTM, Calle-Vallejo F.

Chemphyschem. 2019 Jul 26. doi: 10.1002/cphc.201900512. [Epub ahead of print]

PMID:
31348598
2.

La1.5Sr0.5NiMn0.5Ru0.5O6 Double Perovskite with Enhanced ORR/OER Bifunctional Catalytic Activity.

Retuerto M, Calle-Vallejo F, Pascual L, Lumbeeck G, Fernandez-Diaz MT, Croft M, Gopalakrishnan J, Peña MA, Hadermann J, Greenblatt M, Rojas S.

ACS Appl Mater Interfaces. 2019 Jun 19;11(24):21454-21464. doi: 10.1021/acsami.9b02077. Epub 2019 Jun 5.

PMID:
31117426
3.

Na-doped ruthenium perovskite electrocatalysts with improved oxygen evolution activity and durability in acidic media.

Retuerto M, Pascual L, Calle-Vallejo F, Ferrer P, Gianolio D, Pereira AG, García Á, Torrero J, Fernández-Díaz MT, Bencok P, Peña MA, Fierro JLG, Rojas S.

Nat Commun. 2019 May 3;10(1):2041. doi: 10.1038/s41467-019-09791-w.

4.

Enhanced Electroreduction of Carbon Dioxide to Methanol Using Zinc Dendrites Pulse-Deposited on Silver Foam.

Low QH, Loo NWX, Calle-Vallejo F, Yeo BS.

Angew Chem Int Ed Engl. 2019 Feb 18;58(8):2256-2260. doi: 10.1002/anie.201810991. Epub 2019 Jan 29.

PMID:
30565358
5.

Alkali Metal Cation Effects in Structuring Pt, Rh, and Au Surfaces through Cathodic Corrosion.

Hersbach TJP, McCrum IT, Anastasiadou D, Wever R, Calle-Vallejo F, Koper MTM.

ACS Appl Mater Interfaces. 2018 Nov 14;10(45):39363-39379. doi: 10.1021/acsami.8b13883. Epub 2018 Nov 2.

PMID:
30351902
6.

How Au Outperforms Pt in the Catalytic Reduction of Methane towards Ethane and Molecular Hydrogen.

Martínez JI, Calle-Vallejo F, de Andrés PL.

Top Catal. 2018 Aug 1;61(12-13):1290-1299. doi: 10.1007/s11244-018-0992-4. Epub 2018 May 15.

7.

Oxygen Reduction Reaction: Rapid Prediction of Mass Activity of Nanostructured Platinum Electrocatalysts.

Rück M, Bandarenka A, Calle-Vallejo F, Gagliardi A.

J Phys Chem Lett. 2018 Aug 2;9(15):4463-4468. doi: 10.1021/acs.jpclett.8b01864. Epub 2018 Jul 25.

PMID:
30028631
8.

Enabling Generalized Coordination Numbers to Describe Strain Effects.

Calle-Vallejo F, Bandarenka AS.

ChemSusChem. 2018 Jun 11;11(11):1824-1828. doi: 10.1002/cssc.201800569. Epub 2018 May 24.

PMID:
29701917
9.

Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes.

Pérez-Gallent E, Marcandalli G, Figueiredo MC, Calle-Vallejo F, Koper MTM.

J Am Chem Soc. 2017 Nov 15;139(45):16412-16419. doi: 10.1021/jacs.7b10142. Epub 2017 Nov 1.

10.

Importance of Solvation for the Accurate Prediction of Oxygen Reduction Activities of Pt-Based Electrocatalysts.

He ZD, Hanselman S, Chen YX, Koper MTM, Calle-Vallejo F.

J Phys Chem Lett. 2017 May 18;8(10):2243-2246. doi: 10.1021/acs.jpclett.7b01018. No abstract available.

PMID:
28514862
11.

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.

12.

How covalence breaks adsorption-energy scaling relations and solvation restores them.

Calle-Vallejo F, Krabbe A, García-Lastra JM.

Chem Sci. 2017 Jan 1;8(1):124-130. doi: 10.1039/c6sc02123a. Epub 2016 Aug 5.

13.

Spectroscopic Observation of a Hydrogenated CO Dimer Intermediate During CO Reduction on Cu(100) Electrodes.

Pérez-Gallent E, Figueiredo MC, Calle-Vallejo F, Koper MT.

Angew Chem Int Ed Engl. 2017 Mar 20;56(13):3621-3624. doi: 10.1002/anie.201700580. Epub 2017 Feb 23.

PMID:
28230297
14.

Establishing and Understanding Adsorption-Energy Scaling Relations with Negative Slopes.

Su HY, Sun K, Wang WQ, Zeng Z, Calle-Vallejo F, Li WX.

J Phys Chem Lett. 2016 Dec 15;7(24):5302-5306. Epub 2016 Dec 8.

PMID:
27973860
15.

Anisotropic etching of rhodium and gold as the onset of nanoparticle formation by cathodic corrosion.

Hersbach TJ, Mints VA, Calle-Vallejo F, Yanson AI, Koper MT.

Faraday Discuss. 2016 Dec 12;193:207-222.

PMID:
27722596
16.

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.

17.

Double-Stranded Water on Stepped Platinum Surfaces.

Kolb MJ, Farber RG, Derouin J, Badan C, Calle-Vallejo F, Juurlink LB, Killelea DR, Koper MT.

Phys Rev Lett. 2016 Apr 1;116(13):136101. doi: 10.1103/PhysRevLett.116.136101. Epub 2016 Mar 29.

PMID:
27081992
18.

Making the hydrogen evolution reaction in polymer electrolyte membrane electrolysers even faster.

Tymoczko J, Calle-Vallejo F, Schuhmann W, Bandarenka AS.

Nat Commun. 2016 Mar 10;7:10990. doi: 10.1038/ncomms10990.

19.

Catalysts and Reaction Pathways for the Electrochemical Reduction of Carbon Dioxide.

Kortlever R, Shen J, Schouten KJ, Calle-Vallejo F, Koper MT.

J Phys Chem Lett. 2015 Oct 15;6(20):4073-82. doi: 10.1021/acs.jpclett.5b01559. Epub 2015 Sep 30.

PMID:
26722779
20.

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.

21.

Initial stages of water solvation of stepped platinum surfaces.

Kolb MJ, Wermink J, Calle-Vallejo F, Juurlink LB, Koper MT.

Phys Chem Chem Phys. 2016 Feb 7;18(5):3416-22. doi: 10.1039/c5cp04468e.

PMID:
26327406
22.

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
23.

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
24.

Bond-making and breaking between carbon, nitrogen, and oxygen in electrocatalysis.

Li H, Li Y, Koper MT, Calle-Vallejo F.

J Am Chem Soc. 2014 Nov 5;136(44):15694-701. doi: 10.1021/ja508649p. Epub 2014 Oct 28.

PMID:
25314268
25.

A step closer to the electrochemical production of liquid fuels.

Schouten KJ, Calle-Vallejo F, Koper MT.

Angew Chem Int Ed Engl. 2014 Oct 6;53(41):10858-60. doi: 10.1002/anie.201406174. Epub 2014 Jul 31. No abstract available.

PMID:
25082079
26.

Quantifying local and cooperative components in the ferroelectric distortion of BaTiO(3): learning from the off-center motion in the MnCl(6)(5-) complex formed in KCl:Mn(+).

García-Lastra JM, García-Fernández P, Calle-Vallejo F, Trueba A, Aramburu JA, Moreno M.

Inorg Chem. 2014 Jul 7;53(13):6534-43. doi: 10.1021/ic403032r. Epub 2014 Jun 19.

PMID:
24943232
27.

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
28.

Density functional theory study of adsorption of H2O, H, O, and OH on stepped platinum surfaces.

Kolb MJ, Calle-Vallejo F, Juurlink LB, Koper MT.

J Chem Phys. 2014 Apr 7;140(13):134708. doi: 10.1063/1.4869749.

PMID:
24712809
29.

Why (1 0 0) terraces break and make bonds: oxidation of dimethyl ether on platinum single-crystal electrodes.

Li H, Calle-Vallejo F, Kolb MJ, Kwon Y, Li Y, Koper MT.

J Am Chem Soc. 2013 Sep 25;135(38):14329-38. doi: 10.1021/ja406655q. Epub 2013 Sep 13.

PMID:
23980577
30.

Tailoring structural and electronic properties of RuO2 nanotubes: a many-body approach and electronic transport.

Martínez JI, Abad E, Calle-Vallejo F, Krowne CM, Alonso JA.

Phys Chem Chem Phys. 2013 Sep 21;15(35):14715-22. doi: 10.1039/c3cp52092g.

PMID:
23900202
31.

Theoretical considerations on the electroreduction of CO to C2 species on Cu(100) electrodes.

Calle-Vallejo F, Koper MT.

Angew Chem Int Ed Engl. 2013 Jul 8;52(28):7282-5. doi: 10.1002/anie.201301470. Epub 2013 Jun 3. No abstract available.

PMID:
23733719
32.

Generalized trends in the formation energies of perovskite oxides.

Zeng Z, Calle-Vallejo F, Mogensen MB, Rossmeisl J.

Phys Chem Chem Phys. 2013 May 28;15(20):7526-33. doi: 10.1039/c3cp50257k. Epub 2013 Apr 12.

PMID:
23579382
33.

Tailoring the catalytic activity of electrodes with monolayer amounts of foreign metals.

Calle-Vallejo F, Koper MT, Bandarenka AS.

Chem Soc Rev. 2013 Jun 21;42(12):5210-30. doi: 10.1039/c3cs60026b.

PMID:
23549635
34.

Theoretical design and experimental implementation of Ag/Au electrodes for the electrochemical reduction of nitrate.

Calle-Vallejo F, Huang M, Henry JB, Koper MT, Bandarenka AS.

Phys Chem Chem Phys. 2013 Mar 7;15(9):3196-202. doi: 10.1039/c2cp44620k. Epub 2013 Jan 24.

PMID:
23344855
35.

Design of an active site towards optimal electrocatalysis: overlayers, surface alloys and near-surface alloys of Cu/Pt(111).

Bandarenka AS, Varela AS, Karamad M, Calle-Vallejo F, Bech L, Perez-Alonso FJ, Rossmeisl J, Stephens IE, Chorkendorff I.

Angew Chem Int Ed Engl. 2012 Nov 19;51(47):11845-8. doi: 10.1002/anie.201205314. Epub 2012 Oct 22. No abstract available.

PMID:
23090863
36.

Identifying active surface phases for metal oxide electrocatalysts: a study of manganese oxide bi-functional catalysts for oxygen reduction and water oxidation catalysis.

Su HY, Gorlin Y, Man IC, Calle-Vallejo F, Nørskov JK, Jaramillo TF, Rossmeisl J.

Phys Chem Chem Phys. 2012 Oct 28;14(40):14010-22. Epub 2012 Sep 18.

PMID:
22990481
37.

Physical and chemical nature of the scaling relations between adsorption energies of atoms on metal surfaces.

Calle-Vallejo F, Martínez JI, García-Lastra JM, Rossmeisl J, Koper MT.

Phys Rev Lett. 2012 Mar 16;108(11):116103. Epub 2012 Mar 16.

PMID:
22540492
38.

Density functional studies of functionalized graphitic materials with late transition metals for Oxygen Reduction Reactions.

Calle-Vallejo F, Martínez JI, Rossmeisl J.

Phys Chem Chem Phys. 2011 Sep 14;13(34):15639-43. doi: 10.1039/c1cp21228a. Epub 2011 Jul 27.

PMID:
21796295
39.

On the behavior of Brønsted-Evans-Polanyi relations for transition metal oxides.

Vojvodic A, Calle-Vallejo F, Guo W, Wang S, Toftelund A, Studt F, Martínez JI, Shen J, Man IC, Rossmeisl J, Bligaard T, Noørskov JK, Abild-Pedersen F.

J Chem Phys. 2011 Jun 28;134(24):244509. doi: 10.1063/1.3602323.

PMID:
21721645
40.

Tuning the activity of Pt(111) for oxygen electroreduction by subsurface alloying.

Stephens IE, Bondarenko AS, Perez-Alonso FJ, Calle-Vallejo F, Bech L, Johansson TP, Jepsen AK, Frydendal R, Knudsen BP, Rossmeisl J, Chorkendorff I.

J Am Chem Soc. 2011 Apr 13;133(14):5485-91. doi: 10.1021/ja111690g. Epub 2011 Mar 18.

PMID:
21417329
41.

Trends in stability of perovskite oxides.

Calle-Vallejo F, Martínez JI, García-Lastra JM, Mogensen M, Rossmeisl J.

Angew Chem Int Ed Engl. 2010 Oct 11;49(42):7699-701. doi: 10.1002/anie.201002301. No abstract available.

PMID:
20836100
42.

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

Hummelshøj JS, Landis DD, Voss J, Jiang T, Tekin A, Bork N, Dułak M, Mortensen JJ, Adamska L, Andersin J, Baran JD, Barmparis GD, Bell F, Bezanilla AL, Bjork J, Björketun ME, Bleken F, Buchter F, Bürkle M, Burton PD, Buus BB, Calborean A, Calle-Vallejo F, Casolo S, Chandler BD, Chi DH, Czekaj I, Datta S, Datye A, DeLaRiva A, Despoja V, Dobrin S, Engelund M, Ferrighi L, Frondelius P, Fu Q, Fuentes A, Fürst J, García-Fuente A, Gavnholt J, Goeke R, Gudmundsdottir S, Hammond KD, Hansen HA, Hibbitts D, Hobi E Jr, Howalt JG, Hruby SL, Huth A, Isaeva L, Jelic J, Jensen IJ, Kacprzak KA, Kelkkanen A, Kelsey D, Kesanakurthi DS, Kleis J, Klüpfel PJ, Konstantinov I, Korytar R, Koskinen P, Krishna C, Kunkes E, Larsen AH, Lastra JM, Lin H, Lopez-Acevedo O, Mantega M, Martínez JI, Mesa IN, Mowbray DJ, Mýrdal JS, Natanzon Y, Nistor A, Olsen T, Park H, Pedroza LS, Petzold V, Plaisance C, Rasmussen JA, Ren H, Rizzi M, Ronco AS, Rostgaard C, Saadi S, Salguero LA, Santos EJ, Schoenhalz AL, Shen J, Smedemand M, Stausholm-Møller OJ, Stibius M, Strange M, Su HB, Temel B, Toftelund A, Tripkovic V, Vanin M, Viswanathan V, Vojvodic A, Wang S, Wellendorff J, Thygesen KS, Rossmeisl J, Bligaard T, Jacobsen KW, Nørskov JK, Vegge T.

J Chem Phys. 2009 Jul 7;131(1):014101. doi: 10.1063/1.3148892.

PMID:
19586090
43.

Adsorption-driven surface segregation of the less reactive alloy component.

Andersson KJ, Calle-Vallejo F, Rossmeisl J, Chorkendorff I.

J Am Chem Soc. 2009 Feb 18;131(6):2404-7. doi: 10.1021/ja8089087.

PMID:
19166291

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