Issue 66, 2017

Desorption dynamics of CO2 from formate decomposition on Cu(111)

Abstract

We performed ab initio molecular dynamics analysis of formate decomposition to CO2 and H on a Cu(111) surface using van der Waals density functionals. Our analysis shows that the desorbed CO2 has approximately twice larger bending vibrational energy than the translational, rotational, and stretching vibrational energies. Since formate synthesis, the reverse reaction of formate decomposition, has been suggested experimentally to occur via the Eley–Rideal mechanism, our results indicate that the formate synthesis can be enhanced if the bending vibrational mode of CO2 is excited rather than the translational and/or stretching vibrational modes. Detailed information on the energy distribution of desorbed CO2 as a formate decomposition product may provide new insights for improving the catalytic activity of formate synthesis.

Graphical abstract: Desorption dynamics of CO2 from formate decomposition on Cu(111)

Supplementary files

Article information

Article type
Communication
Submitted
15 May 2017
Accepted
22 Jul 2017
First published
02 Aug 2017
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2017,53, 9222-9225

Desorption dynamics of CO2 from formate decomposition on Cu(111)

F. Muttaqien, H. Oshima, Y. Hamamoto, K. Inagaki, I. Hamada and Y. Morikawa, Chem. Commun., 2017, 53, 9222 DOI: 10.1039/C7CC03707D

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements