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

Objective

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

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. C, 2018, 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

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. C, 2018, 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

Project Area A - Cluster & nano-particles