Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2022 Oct 7;157(13):134704.
doi: 10.1063/5.0112036.

The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments

Affiliations

The quantum dynamics of H2 on Cu(111) at a surface temperature of 925 K: Comparing state-of-the-art theory to state-of-the-art experiments

B Smits et al. J Chem Phys. .

Abstract

We present results of our recently expanded static corrugation model (SCM) approach that included the relevant surface temperature effects, applied to the dissociative chemisorption reaction of H2 on a Cu(111) surface. The reaction and rovibrationally elastic scattering probabilities that we obtain at a quantum dynamical (QD) level, as an average of many statically distorted surface configurations, show great agreement with those of a dynamic surface model, which reinforces the validity of the sudden approximation inherent to the SCM. We further investigate several simple methods of binning the final rovibrational state of quasi-classical dynamics simulations, to find those best suited to reproduce the QD results for our system. Finally, we show that the SCM obtained results reproduce experimental dissociation curves very well, when the uncertainty in experimental saturation values is taken into account. Some indication of a slow channel, so far only observed in experiment, can also be found at low incidence energies, although more rigorous QD simulations are required to reduce the noise inherent to our propagation methods.

PubMed Disclaimer

LinkOut - more resources