updated November 23, 2017

{Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides

 {Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides

Fangyuan Song, Rene More, Mauro Schilling, Grigory Smolentsev, Nicolo Azzaroli, Thomas Fox, Sandra Luber and Greta R. Patzke
{Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides

J. Am. Chem. Soc., 2017, 139 (40), pp 14198–14208 html

Frontiers of water oxidation: the quest for true catalysts

Frontiers of water oxidation: the quest for true catalysts

J. Li , R. Güttinger , R. Moré , F. Song , W. Wan and G. R. Patzke

Frontiers of water oxidation: the quest for true catalysts

Chem. Soc. Rev., 2017, 46, 6124-6147 html

Luber, J. Phys. Chem. Lett. 2016

Sandra Luber

Sum Frequency Generation of Acetonitrile on a Rutile (110) Surface from Density Functional Theory-Based Molecular Dynamics

J. Phys. Chem. Lett., 2016, 7 (24), pp 5183–5187, DOI: 10.1021/acs.jpclett.6b02530 html

Hodel and Luber Chem. Theory Comput., 2017

Florian H. Hodel, Peter Deglmann, and Sandra Luber

Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods

J. Chem. Theory Comput., 2017, 13 (7), pp 3348–3358, DOI: 10.1021/acs.jctc.7b00214 html


Luber L. Chem. Theory Comput., 2017

Sandra Luber

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics

J. Chem. Theory Comput., 2017, 13 (3), pp 1254–1262, DOI: 10.1021/acs.jctc.6b00820 html

Graf et al Nanoscale 2017

Manuel Graf,  Gerson Mette,  Dominik Leuenberger,  Yeliz Gurdal,  Marcella Iannuzzi, Wolf-Dietrich Zabka  Stephan Schnidrig,  Benjamin Probst,  Jürg Hutter,  Roger Alberto  and  Jürg Osterwalder

The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110), Nanoscale, 2017, DOI: 10.1039/c7nr02317k html


F. H. Hodel and S. Luber,
“Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular Dynamics,”
J Chem Theory Comput, vol. 13, no. 3, pp. 974–981, Mar. 2017. html

54 Hodel Luber 2017

53. Kraack, J. P., Kaech, A.,  Hamm, P.

"Molecule-Specific Interactions of Diatomic Adsorbates at Metal-Liquid Interfaces."
Structural Dynamics 2017, 4 (4), 044009 DOI: 10.1063/1.4978894. html  

Kraack 2017

52. Kraack, J. P. and P. Hamm,
"Surface-Sensitive and Surface-Specific Ultrafast Two-Dimensional Vibrational Spectroscopy."
Chem. Rev. 2016 DOI: 10.1021/acs.chemrev.6b00437. html

Kraack 2016
51. W. Septina, R. R. Prabhakar, R. Wick, T. Moehl, and S. D. Tilley,
“Stabilized Solar Hydrogen Production with CuO/CdS Heterojunction Thin Film Photocathodes,”
Chem. Mater., Jan. 2017. html


50. A. Borgschulte, O. Sambalova, R. Delmelle, S. Jenatsch, R. Hany, and F. Nüesch,

“Hydrogen reduction of molybdenum oxide at room temperature,”

Scientific Reports, vol. 7, p. 40761, Jan. 2017. html

50 borgschulte 2017

49. J. P. Kraack and P. Hamm,

“Vibrational ladder-climbing in surface-enhanced, ultrafast infrared spectroscopy,”

Phys. Chem. Chem. Phys., vol. 18, no. 24, pp. 16088–16093, Jun. 2016. html

49 kraack 2016

48.  D. Scherrer, M. Schilling, S. Luber, T. Fox, B. Spingler, R. Alberto and C. J. Richmond,

“Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2),”

Dalton Trans., 2016, Advance Article, DOI: 10.1039/C6DT03880H. html

48 richmond 2016

47.  F. H. Hodel and S. Luber,

“Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility,”

ACS Catal., 6, pp 6750–6761, Sept. 2016. html

47 hodel 2016

46. M. Schilling, G. R. Patzke, J. Hutter, and S. Luber,
“Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation,”
J. Phys. Chem. C, vol. 120, no. 15, pp. 7966–7975, Apr. 2016. html

46 schilling 2016

45. G. Mette, D. Sutter, Y. Gurdal, S. Schnidrig, B. Probst, M. Iannuzzi, J. Hutter, R. Alberto, and J. Osterwalder,
“From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111),”
Nanoscale, vol. 8, no. 15, pp. 7958–7968, Apr. 2016.html

Bild 45 Mette 2016

44. J. P. Kraack, A. Kaech, and P. Hamm,
“Surface Enhancement in Ultrafast 2D ATR IR Spectroscopy at the Metal-Liquid Interface,”
J. Phys. Chem. C, vol. 120, no. 6, pp. 3350–3359, Feb. 2016.html

Bild 44 Kraack 2016

43. D. Lotti, P. Hamm, and J. P. Kraack,
“Surface-Sensitive Spectro-electrochemistry Using Ultrafast 2D ATR IR Spectroscopy,”
J. Phys. Chem. C, vol. 120, no. 5, pp. 2883––2892, Feb.2016.html

Bild 43 lotti 2016

42. F. H. Hodel and S. Luber,
“What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways,”
ACS Catal., pp. 1505–1517, Jan. 2016.html

41. H. Liu, R. Moré, H. Grundmann, C. Cui, R. Erni, and G. R. Patzke,
“Promoting Photochemical Water Oxidation with Metallic Band Structures,”
J. Am. Chem. Soc., Jan. 2016.html

40. A. Rodenberg, M. Orazietti, M. Mosberger, C. Bachmann, B. Probst, R. Alberto, and P. Hamm,
“Quinones as Reversible Electron Relays in Artificial Photosynthesis,”
ChemPhysChem, p. n/a–n/a, Jan. 2016.html

39. E. Joliat, S. Schnidrig, B. Probst, C. Bachmann, B. Spingler, K. K. Baldridge, F. von Rohr, A. Schilling, and R. Alberto,
“Cobalt complexes of tetradentate, bipyridine-based macrocycles: their structures, properties and photocatalytic proton reduction,”
Dalton Trans., Dec. 2015.html

38. C. Bachmann, B. Probst, M. Oberholzer, T. Fox, and R. Alberto,
“Photocatalytic proton reduction with ruthenium and cobalt complexes immobilized on fumed reversed-phase silica,”
Chem. Sci., vol. 7, no. 1, pp. 436–445, Dec. 2015.html

37. R. Wick and S. D. Tilley,
“Photovoltaic and Photoelectrochemical Solar Energy Conversion with Cu2O,”
J. Phys. Chem. C, vol. 119, no. 47, pp. 26243–26257, Nov. 2015.html

36. L. Zoppi, A. Ferretti, and K. K. Baldridge,
“Tuning Electron Transport through Functionalized C20H10 Molecular Junctions,”
J. Chem. Theory Comput., vol. 11, no. 10, pp. 4900–4910, Oct. 2015.html

35. A. K. Dutta, A. Linden, L. Zoppi, K. K. Baldridge, and J. S. Siegel,
“Extended Corannulenes: Aromatic Bowl/Sheet Hybridization,”
Angew. Chem. Int. Ed., vol. 54, no. 37, pp. 10792–10796, Sep. 2015.html

34. H. Liu, M. Schilling, M. Yulikov, S. Luber, and G. R. Patzke,
“Homogeneous Photochemical Water Oxidation with Cobalt Chloride in Acidic Media,”
ACS Catal., vol. 5, no. 9, pp. 4994–4999, Sep. 2015.html

33. F. Evangelisti, R. Moré, F. Hodel, S. Luber, and G. R. Patzke,
“3d–4f {CoII3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts,”
J. Am. Chem. Soc., vol. 137, no. 34, pp. 11076–11084, Sep. 2015.html

32. K. von Allmen, R. Moré, R. Müller, J. Soriano-López, A. Linden, and G. R. Patzke,
“Nickel-Containing Keggin-Type Polyoxometalates as Hydrogen Evolution Catalysts: Photochemical Structure–Activity Relationships,”
ChemPlusChem, vol. 80, no. 9, pp. 1389–1398, Sep. 2015.html

31. Y. Gurdal, S. Luber, J. Hutter, and M. Iannuzzi,
“Non-innocent adsorption of Co-pyrphyrin on rutile(110),”
Phys. Chem. Chem. Phys., vol. 17, no. 35, pp. 22846–22854, Aug. 2015.html

30. K.-H. Ernst, S. Baumann, C. P. Lutz, J. Seibel, L. Zoppi, and A. J. Heinrich,
“Pasteur’s Experiment Performed at the Nanoscale: Manual Separation of Chiral Molecules, One by One,”
Nano Lett., vol. 15, no. 8, pp. 5388–5392, Aug. 2015.html

29. J. Seibel, M. Parschau, and K.-H. Ernst,
“From Homochiral Clusters to Racemate Crystals: Viable Nuclei in 2D Chiral Crystallization,”
J. Am. Chem. Soc., vol. 137, no. 25, pp. 7970–7973, Jul. 2015.html

28. J. P. Kraack, D. Lotti, and P. Hamm,
“2D attenuated total reflectance infrared spectroscopy reveals ultrafast vibrational dynamics of organic monolayers at metal-liquid interfaces,”
The Journal of Chemical Physics, vol. 142, no. 21, p. 212413, Jun. 2015.html

27. H. Liu, Y. Zhou, R. Moré, R. Müller, T. Fox, and G. R. Patzke,
“Correlations among Structure, Electronic Properties, and Photochemical Water Oxidation: A Case Study on Lithium Cobalt Oxides,”
ACS Catal., vol. 5, no. 6, pp. 3791–3800, Jun. 2015.html

26. M. D. Rossell, P. Agrawal, A. Borgschulte, C. Hébert, D. Passerone, and R. Erni,
“Direct Evidence of Surface Reduction in Monoclinic BiVO4,”
Chem. Mater., vol. 27, no. 10, pp. 3593–3600, May 2015.html

25. R. Delmelle, B. Probst, R. Alberto, A. Züttel, D. Bleiner, and A. Borgschulte,
“Closing the pressure gap in x-ray photoelectron spectroscopy by membrane hydrogenation,”
Review of Scientific Instruments, vol. 86, no. 5, p. 053104, May 2015.html

24. F. Wang, K. Cao, Y. Wu, G. R. Patzke, and Y. Zhou,
“Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis,”
J Mol Model, vol. 21, no. 3, pp. 1–8, Feb. 2015.html

23. M. E. Gálvez, R. Jacot, J. Scheffe, T. Cooper, G. Patzke, and A. Steinfeld,
“Physico-chemical changes in Ca, Sr and Al-doped La–Mn–O perovskites upon thermochemical splitting of CO2 via redox cycling,”
Phys. Chem. Chem. Phys., vol. 17, no. 9, pp. 6629–6634, Feb. 2015.html

22. D. Ressnig, M. Shalom, J. Patscheider, R. Moré, F. Evangelisti, M. Antonietti, and G. R. Patzke,
“Photochemical and electrocatalytic water oxidation activity of cobalt carbodiimide,”
J. Mater. Chem. A, vol. 3, no. 9, pp. 5072–5082, Feb. 2015.html

21. A. Rodenberg, M. Orazietti, B. Probst, C. Bachmann, R. Alberto, K. K. Baldridge, and P. Hamm,
“Mechanism of Photocatalytic Hydrogen Generation by a Polypyridyl-Based Cobalt Catalyst in Aqueous Solution,”
Inorg. Chem., vol. 54, no. 2, pp. 646–657, Jan. 2015.html

20. R.-Q. Lu, Y.-N. Zhou, X.-Y. Yan, K. Shi, Y.-Q. Zheng, M. Luo, X.-C. Wang, J. Pei, H. Xia, L. Zoppi, K. K. Baldridge, J. S. Siegel, and X.-Y. Cao,
“Thiophene-fused bowl-shaped polycyclic aromatics with a dibenzo[a,g]corannulene core for organic field-effect transistors,”
Chem. Commun., vol. 51, no. 9, pp. 1681–1684, Jan. 2015.html

19. J. P. Kraack, D. Lotti, and P. Hamm, “Surface-enhanced, multi-dimensional attenuated total reflectance spectroscopy,” 2015, vol. 9549, p. 95490S–95490S–9.html

18 R. Delmelle, J. C. Gehrig, A. Borgschulte, and A. Züttel, “Reactivity enhancement of oxide skins in reversible Ti-doped NaAlH4,” AIP Advances, vol. 4, no. 12, p. 127130, Dec. 2014.html

17. L. Zoppi, L. Martin-Samos, and K. K. Baldridge, “Structure–Property Relationships of Curved Aromatic Materials from First Principles,” Acc. Chem. Res., vol. 47, no. 11, pp. 3310–3320, Nov. 2014.html

16. R.-Q. Lu, Y.-Q. Zheng, Y.-N. Zhou, X.-Y. Yan, T. Lei, K. Shi, Y. Zhou, J. Pei, L. Zoppi, K. K. Baldridge, J. S. Siegel, and X.-Y. Cao, “Corannulene derivatives as non-fullerene acceptors in solution-processed bulk heterojunction solar cells,” J. Mater. Chem. A, vol. 2, no. 48, pp. 20515–20519, Nov. 2014.html

15. H. Liu and G. R. Patzke, “Visible-Light-Driven Water Oxidation with Nanoscale Co3O4: New Optimization Strategies,” Chem. Asian J., vol. 9, no. 8, pp. 2249–2259, Aug. 2014.html

14. J. Seibel, L. Zoppi, and K.-H. Ernst, “2D conglomerate crystallization of heptahelicene,” Chem. Commun., vol. 50, no. 63, pp. 8751–8753, Jul. 2014.html

13. J. P. Kraack, D. Lotti, and P. Hamm, “Ultrafast, Multidimensional Attenuated Total Reflectance Spectroscopy of Adsorbates at Metal Surfaces,” J. Phys. Chem. Lett., vol. 5, no. 13, pp. 2325–2329, Jul. 2014.html

12. Q. Zhang, Y. Zhou, F. Wang, F. Dong, W. Li, H. Li, and G. R. Patzke, “From semiconductors to semimetals: bismuth as a photocatalyst for NO oxidation in air,” J. Mater. Chem. A, vol. 2, no. 29, pp. 11065–11072, Jul. 2014.html

11. M. Oberholzer, B. Probst, D. Bernasconi, B. Spingler, and R. Alberto, “Photosensitizing Properties of Alkynylrhenium(I) Complexes [Re(–C≡C–R)­(CO)3(N∩N)] (N∩N = 2,2′-bipy, phen) for H2 Production,” Eur. J. Inorg. Chem., vol. 2014, no. 19, pp. 3002–3009, Jul. 2014.html

10. K.-H. Ernst, “Charged-Molecule Physics,” ACS Nano, vol. 8, no. 6, pp. 5375–5379, Jun. 2014.

9. C. Bachmann, B. Probst, M. Guttentag, and R. Alberto, “Ascorbate as an electron relay between an irreversible electron donor and Ru(II) or Re(I) photosensitizers,” Chem. Commun., vol. 50, no. 51, pp. 6737–6739, May 2014.html

8. K. von Allmen, P.-E. Car, O. Blacque, T. Fox, R. Müller, and G. R. Patzke, “Structure and Properties of New Gallium-containing Polyoxotungstates with Hexanuclear and Tetranuclear Cores,” Z. anorg. allg. Chem., vol. 640, no. 5, pp. 781–789, Apr. 2014.html

7. Q. Stöckl, D. Bandera, C. S. Kaplan, K.-H. Ernst, and J. S. Siegel, “Gear-Meshed Tiling of Surfaces with Molecular Pentagonal Stars,” J. Am. Chem. Soc., vol. 136, no. 2, pp. 606–609, Jan. 2014.html

6. F. Evangelisti, R. Güttinger, R. Moré, S. Luber, and G. R. Patzke, “Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture,” J. Am. Chem. Soc., vol. 135, no. 50, pp. 18734–18737, Dec. 2013.html

5. L. Zoppi, A. Ferretti, and K. K. Baldridge, “Static and Field-Oriented Properties of Bowl-Shaped Polynuclear Aromatic Hydrocarbon Fragments,” J. Chem. Theory Comput., vol. 9, no. 11, pp. 4797–4804, Nov. 2013.html

4. F. Evangelisti, P.-E. Car, O. Blacque, and G. R. Patzke, “Photocatalytic water oxidation with cobalt-containing tungstobismutates: tuning the metal core,” Catal. Sci. Technol., vol. 3, no. 12, pp. 3117–3129, Nov. 2013.html

3. T. Bauert, L. Zoppi, G. Koller, J. S. Siegel, K. K. Baldridge, and K.-H. Ernst, “Quadruple Anionic Buckybowls by Solid-State Chemistry of Corannulene and Cesium,” J. Am. Chem. Soc., vol. 135, no. 34, pp. 12857–12860, Aug. 2013.html

2. C. Bachmann, M. Guttentag, B. Spingler, and R. Alberto, “3d Element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities,” Inorg. Chem., vol. 52, no. 10, pp. 6055–6061, May 2013.html

1. M. Guttentag, A. Rodenberg, C. Bachmann, A. Senn, P. Hamm, and R. Alberto, “A highly stable polypyridyl-based cobalt catalyst for homo- and heterogeneous photocatalytic water reduction,” Dalton Trans., vol. 42, no. 2, pp. 334–337, Dec. 2012.html