ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
CO@NaCl 2020 6 30 b.pdf (2.45 MB)

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

preprint
submitted on 17.07.2020, 03:34 and posted on 17.07.2020, 12:55 by Jun Chen, Seenivasan Hariharan, Joerg Meyer, Hua Guo
Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.

History

Email Address of Submitting Author

hguo@unm.edu

Institution

University of New Mexico

Country

United States

ORCID For Submitting Author

0000-0001-9901-053X

Declaration of Conflict of Interest

None

Exports

ChemRxiv

Categories

Exports