English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Insights into the electronic structure of the oxygen species active in alkene epoxidation on silver

MPS-Authors
/persons/resource/persons135780

Jones,  Travis
CNR-IOM DEMOCRITOS, c/o SISSA;
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22013

Rocha,  Tulio
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21743

Knop-Gericke,  Axel
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22071

Schlögl,  Robert
Inorganic Chemistry, Fritz Haber Institute, Max Planck Society;

External Resource
No external resources are shared
Fulltext (public)

acscatal.5b01543.pdf
(Publisher version), 861KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Jones, T., Rocha, T., Knop-Gericke, A., Stampfl, C., Schlögl, R., & Piccinin, S. (2015). Insights into the electronic structure of the oxygen species active in alkene epoxidation on silver. ACS Catalysis, 5(10), 5846-5850. doi:10.1021/acscatal.5b01543.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-4864-E
Abstract
Extensive density functional theory calculations of the O1s binding energies, adsorption energies, and the experimentally measured in situ X-ray photoelectron spectra of oxygen on silver are reported in an effort to clarify which species are present during ethylene epoxidation. We find that the O1s binding energy of an oxygen adatom increases near linearly with its adsorption energy due to the ionic nature of the Ag/O interaction. Thus, contrary to widespread assignments, a weakly bound oxygen adatom does not account for the electrophilic species with an O1s binding energy of 530 eV that is thought to be active in ethylene epoxidation. Instead, we show that the only species with O1s binding energies near 530 eV are covalently bound, which we find in our calculations, for example, when hydrogen or carbon are present.