English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  Methanol synthesis on ZnO(0001).II. Structure, energetics, and vibrational signature of reaction intermediates

Kiss, J., Frenzel, J., Meyer, B., & Marx, D. (2013). Methanol synthesis on ZnO(0001).II. Structure, energetics, and vibrational signature of reaction intermediates. Journal of Chemical Physics, 139(4): 044705, pp. 1-17. doi:10.1063/1.4813404.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1E86-3 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-6A0A-E
Genre: Journal Article

Files

show Files

Locators

show

Creators

show
hide
 Creators:
Kiss, J.1, Author              
Frenzel, J.2, Author              
Meyer, B., Author
Marx, D., Author
Affiliations:
1Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863425              
2Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              

Content

show
hide
Free keywords: -
 Abstract: A rigorous characterization of a wealth of molecular species adsorbed at oxygen defects on ZnO(000 (1) over bar) is given. These defects represent the putative active sites in methanol synthesis from CO and H-2. The oxidation state of the ZnO catalyst and thus the preferred charge state and the reactivity of the oxygen vacancies depend on the gas phase temperature and pressure conditions. Considering charge states of oxygen vacancies relevant at the reducing conditions of the industrial process, i.e., F++/H-2, F-0, F-0/H-2, and F--, as well as the F++ center which is abundant at UHV conditions and therefore important to allow for comparison with surface science experiments, we have investigated the structure, energetics, and vibrational frequencies of an exhaustive catalog of reaction intermediates using electronic structure calculations. After having identified the characteristic adsorption modes of CO, formate, formic acid, hydroxymethylene, formyl, formaldehyde, dioxomethylene, hydroxymethyl, hydroxymethoxide, methoxide, as well as methanol itself, the thermodynamic stability of all species with respect to the charge state of the oxygen vacancy and their electronic stabilization is discussed in detail and summarized in an energy level diagram. (C) 2013 AIP Publishing LLC.

Details

show
hide
Language(s): eng - English
 Dates: 2013-07-28
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 671336
ISI: 000322949300051
DOI: 10.1063/1.4813404
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Journal of Chemical Physics
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: -
Pages: - Volume / Issue: 139 (4) Sequence Number: 044705 Start / End Page: 1 - 17 Identifier: ISSN: 0021-9606