We have located links that may give you full text access.
A unified picture of adsorption on transition metals through different atoms.
Journal of the American Chemical Society 2014 July 3
A key issue in catalyst design is understanding how adsorption energies of surface intermediates vary across both different surfaces and various types of adsorbing atoms. In this work, we examine trends in adsorption energies of a wide variety of adsorbates that attach to transition metal surfaces through different atoms (H, C, N, O, F, S, etc.). All adsorption energies, as calculated by density functional theory, have nearly identical dependence on the metal bands (the d-band center and the number of p electrons) and the adsorbates' highest occupied molecular orbital (HOMO) energies. However, the dependence on the adsorbate-surface coupling and the d-band filling varies with the energy of the HOMO. Adsorbates with low HOMOs experience a higher level of Pauli repulsion than those with higher HOMOs. This leads to a classification of adsorbates into two groups, where adsorption energies in each group correlate. Even across the groups, adsorbates with similar HOMO energies are likely to have correlated adsorption energies.
Full text links
Related Resources
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app
All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.
By using this service, you agree to our terms of use and privacy policy.
Your Privacy Choices
You can now claim free CME credits for this literature searchClaim now
Get seemless 1-tap access through your institution/university
For the best experience, use the Read mobile app