Journal Article PUBDB-2016-00257

The Interaction of Formic Acid with Zinc Oxide: A Combined Experimental and Theoretical Study on Single Crystal and Powder Samples

; ; DESY* ; ; ; ; ; (Corresponding author)

Baltzer Bussum

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Abstract: 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(1010) surface. Since there are no previous IRRAS data for formicacid 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 [1210] 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 Scienceapproach to heterogeneous catalysis also for ZnO, an important catalyst for the conversion of syngas to methanol.


Note: (c) Springer Science+Business Media New York. Post referee full text in progress.

Contributing Institute(s):
  1. Nanolab (FS-NL)
Research Program(s):
  1. 6214 - Nanoscience and Materials for Information Technology (POF3-621) (POF3-621)
  1. (DESY NanoLab)

Appears in the scientific report 2015
Database coverage:
Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NationallizenzNationallizenz ; SCOPUS ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection
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 Record created 2016-01-14, last modified 2016-06-10

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