caa a22 4500 606173951 CHVBK 20210128100735.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s11244-014-0356-7 doi (NATIONALLICENCE)springer-10.1007/s11244-014-0356-7 The Interaction of Formic Acid with Zinc Oxide: A Combined Experimental and Theoretical Study on Single Crystal and Powder Samples [Elektronische Daten] [Maria Buchholz, Qiang Li, Heshmat Noei, Alexei Nefedov, Yuemin Wang, Martin Muhler, Karin Fink, Christof Wöll] We present azimuth- and polarization-dependent infrared spectroscopy results obtained under ultra-high vacuum conditions on surface species formed by the interaction of formic acid with the mixed-terminated ZnO(10 $$\bar{1}$$ 1 ¯ 0) surface. Since there are no previous IRRAS data for formic-acid derived species on any ZnO single crystal surfaces, we have carried out calculations using density function theory to aid the interpretation of the results. From our combined experimental and theoretical data we conclude that two different formate species are formed. The more strongly bound species is a bidentate with the formate molecular plane oriented along the [1 $$\bar{2}$$ 2 ¯ 10] direction. The less strongly bound species is a quasi-bidentate with its molecular plane oriented along the [0001] direction. This second species is characterized by a strong hydrogen bond between a surface OH species and the formate. In addition, IR data were recorded for the same molecule adsorbed on commercial ZnO nanoparticles. The different bands of the powder IR-data are assigned on the basis of the experimental and theoretical results obtained for the single crystal surface. This study demonstrates the importance of the Surface Science approach to heterogeneous catalysis also for ZnO, an important catalyst for the conversion of syngas to methanol. Springer Science+Business Media New York, 2014 Zinc oxide nationallicence Infrared nationallicence IRRAS nationallicence DFT nationallicence Formic acid nationallicence Buchholz Maria Institute of Functional Interfaces, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut Li Qiang Institute of Nanotechnology, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut Noei Heshmat Laboratory of Industrial Chemistry, Ruhr-University Bochum, 44780, Bochum, Germany aut Nefedov Alexei Institute of Functional Interfaces, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut Wang Yuemin Laboratory of Industrial Chemistry, Ruhr-University Bochum, 44780, Bochum, Germany aut Muhler Martin Laboratory of Industrial Chemistry, Ruhr-University Bochum, 44780, Bochum, Germany aut Fink Karin Institute of Nanotechnology, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut Wöll Christof Institute of Functional Interfaces, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut Topics in Catalysis Springer US; http://www.springer-ny.com 58/2-3(2015-03-01), 174-183 1022-5528 58:2-3<174 2015 58 11244 https://doi.org/10.1007/s11244-014-0356-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s11244-014-0356-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Buchholz Maria Institute of Functional Interfaces, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut NATIONALLICENCE 700 1- Li Qiang Institute of Nanotechnology, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut NATIONALLICENCE 700 1- Noei Heshmat Laboratory of Industrial Chemistry, Ruhr-University Bochum, 44780, Bochum, Germany aut NATIONALLICENCE 700 1- Nefedov Alexei Institute of Functional Interfaces, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut NATIONALLICENCE 700 1- Wang Yuemin Laboratory of Industrial Chemistry, Ruhr-University Bochum, 44780, Bochum, Germany aut NATIONALLICENCE 700 1- Muhler Martin Laboratory of Industrial Chemistry, Ruhr-University Bochum, 44780, Bochum, Germany aut NATIONALLICENCE 700 1- Fink Karin Institute of Nanotechnology, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut NATIONALLICENCE 700 1- Wöll Christof Institute of Functional Interfaces, Karlsruhe Institute of Technology, 76021, Karlsruhe, Germany aut NATIONALLICENCE 773 0- Topics in Catalysis Springer US; http://www.springer-ny.com 58/2-3(2015-03-01), 174-183 1022-5528 58:2-3<174 2015 58 11244