English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We present Monte Carlo simulations on Eley-Rideal abstraction reactions ofatomic hydrogen chemisorbed on graphite. The results are obtained via a hybridapproach where energy barriers derived from density functional theorycalculations are used as input to Monte Carlo simulations. By comparing withexperimental data, we discriminate between contributions from differentEley-Rideal mechanisms. A combination of two different mechanisms yields goodquantitative and qualitative agreement between the experimentally derived andthe simulated Eley-Rideal abstraction cross sections and surfaceconfigurations. These two mechanisms include a direct Eley-Rideal reaction withfast diffusing H atoms and a dimer mediated Eley-Rideal mechanism withincreased cross section at low coverage. Such a dimer mediated Eley-Ridealmechanism has not previously been proposed and serves as an alternativeexplanation to the steering behavior often given as the cause of the coveragedependence observed in Eley-Rideal reaction cross sections.

Kinetic Monte Carlo Studies of Hydrogen Abstraction from Graphite