A4 – Infrared Spectroscopy and Quantum Chemical Calculations on Oxide-Supported Metal Particles/Clusters


The goal of this project is a fundamental understanding of the active site of nanostructured metal/oxide catalysts based on a thorough surface science study combining experiment and theory on monocrystal model systems. We will focus on the spectroscopic characterization (polarization-dependent IRRAS and IR transmission in conjunction with XPS and NEXAFS) of oxide-supported Pt, Pd and PtPd nanoparticles under activation and reaction conditions. Structural information about the metal clusters in gas phase and deposited on TiO2, CeO2, and Al2O3 surfaces will be determined by a combined quantum chemical and experimental approach in cooperation with projects A1 and A2.

Project-related publications by participating researchers

apl. Prof. Dr. Karin Fink

M. Xu, H. Noei, K. Fink, M. Muhler, Y. Wang, C. Wöll, The surface science approach for understanding reactions on oxide powders: The importance of IR spectroscopy. Angew. Chem. Int. Ed. 2012, 51, 4731

DOI: 10.1002/anie.201200585

M. Buchholz, Q. Li, H. Noei, A. Nefedov, Y. Wang, M. Muhler, K. Fink, C. Wöll, The interaction of formic acid with zinc oxide: A combined experimental and theoretical study on single crystal and powder samples. Top. Catal. 2015, 58, 174-183

DOI: 10.1007/s11244-014-0356-7

K. Müller, K. Fink, L. Schöttner, M. Koenig, L. Heinke, C. Wöll, Defects as color centers: The apparent color of MOFs containing Cu2+-based paddle-wheel units. ACS Appl. Mater. Int. 2017, 9, 37463-37467

DOI: 10.1021/acsami.7b12045

S. Dasgupta, B. Das, Q. Li, D. Wang, T.T. Baby, S. Indris, M. Knapp, H. Ehrenberg, K. Fink, R. Kruk, H. Hahn, Towards on-and-off magnetism: Reversible electrochemistry to control magnetic phase transitions in spinel ferrites. Adv. Func. Mat. 2016, 26, 7507-7515

DOI: 10.1002/adfm.201603411

S. Kohaut, T. Rapps, K. Fink, D. Schooss, Structural evolution of palladium clusters Pd55- - Pd147-: Transition to the bulk. J. Phys. Chem. A, 2019, 123, 51, 10940–10946

DOI: 10.1021/acs.jpca.9b09369

Dr. Yuemin Wang

H. Qiu, F. Gallino, C. Di Valentin, Y. Wang, Shallow donor states induced by in-diffused Cu in ZnO: A combined HREELS and hybrid DFT study. Phys. Rev. Lett. 2011, 106, 066401

DOI: 10.1103/PhysRevLett.106.066401

H. Noei, F. Gallino, L. Jin, J. Zhao, C. Di Valentin, Y. Wang, Coverage induced hydrogen transfer on ZnO surfaces: from ideal to real systems. Angew. Chem. Int. Ed. 2013, 52, 1977-1981

DOI: 10.1002/anie.201207566

L. Jin, Y. Wang, Surface chemistry of methanol on different ZnO surfaces studied by vibrational spectroscopy. Phys. Chem. Chem. Phys. 2017, 19, 12992-13001

DOI: 10.1039/C7CP01715D

P. Guo, C. Froese, Q. Fu, Y. T. Chen, B. Peng, W. Kleist, R. A. Fischer, M. Muhler, Y. Wang, CuPd mixed-metal HKUST-1 as a catalyst for aerobic alcohol oxidation. J. Phys. Chem. C2018, 122, 21433-21440

DOI: 10.1021/acs.jpcc.8b05882

A. Chen, X. Yu, Y. Zhou, S. Miao, Y. Li, S. Kuld, J. Sehested, J. Liu, T. Aoki, S. Hong, M. Farnesi Camellone, S. Fabris, J. Ning, C. Jin, C. W. Yang, A. Nefedov, C. Wöll, Y. Wang, W. Shen, Structure of the catalytically active copper-ceria interfacial perimeter. Nature Catal. 2019, 2, 334-341

DOI: 10.1038/s41929-019-0226-6