“Woah! It's like Spotify but for academic articles.”

Instant Access to Thousands of Journals for just $30/month

Get 2 Weeks Free

Mechanisms for methane and ethane formation in the reaction of hydrogen with carbonaceous materials

Mechanisms for methane and ethane formation in the reaction of hydrogen with carbonaceous materials A systematic density functional theory (DFT) study of the hydrogen reactions with carbonaceous surfaces was carried out in order to provide molecular-level understanding on the mechanisms of chemical processes involved in carbon hydrogasification. It was found that hydrogen is dissociatively chemisorbed on the active sites of zigzag and armchair configurations of carbonaceous models. In addition, mechanisms for methane and ethane production during the carbon–H 2 reaction were proposed suggesting that methane formation is exothermic and ethane formation is also possible but with a much lesser extent. These results agree with available experimental observations. Rate constants of the rate limiting steps were also calculated using the transition state theory. From both the thermodynamic and kinetic points of view, methane formation is much easier from zigzag edges rather than from armchair edges. The large activation energies for both pathways suggest that these reactions are favored at high temperatures. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Carbon Elsevier
Loading next page...
 
/lp/elsevier/mechanisms-for-methane-and-ethane-formation-in-the-reaction-of-JtL7I064Af

You're reading a free preview. Subscribe to read the entire article.

And millions more from thousands of peer-reviewed journals, for just $30/month

Get 2 Weeks Free

To be the best researcher, you need access to the best research

  • With DeepDyve, you can stop worrying about how much articles cost, or if it's too much hassle to order — it's all at your fingertips. Your research is important and deserves the top content.
  • Read from thousands of the leading scholarly journals from Springer, Elsevier, Nature, IEEE, Wiley-Blackwell and more.
  • All the latest content is available, no embargo periods.

Stop missing out on the latest updates in your field

  • We’ll send you automatic email updates on the keywords and journals you tell us are most important to you.
  • There is a lot of content out there, so we help you sift through it and stay organized.