Back to first principles for industry

This article is HOT as recommended by the referees. And we’ve made it free to access for 4 weeks.

First-principles kinetic modeling in heterogeneous catalysis:

First-principles kinetic modeling in heterogeneous catalysis

This Perspective article by Reuter et al. focuses on the use of theoretical simulation tools based on ab initio calculations in heterogeneous catalysis –which to date have been rarely utilised by industry.   The first half of the review covers state-of-the-art first principles-based kinetic modeling to encourage more widespread application in industry, the latter half then identifies the shortfalls of the modeling and attempts to identify areas in which more progress is needed.

For more information please read the full article for FREE at:

First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
Maarten K. Sabbe, Marie-Françoise Reyniers and Karsten Reuter
Catal. Sci. Technol., 2012, Advance Article
DOI: 10.1039/C2CY20261A

Also of interest may be:

A first-principles theoretical approach to heterogeneous nanocatalysis
Fabio R. Negreiros, Edoardo Aprà, Giovanni Barcaro, Luca Sementa, Stefan Vajda and Alessandro Fortunelli
Nanoscale, 2012, 4, 1208–1219
DOI: 10.1039/C1NR11051A

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

3 Responses to “Back to first principles for industry”

  1. Looking for expert packers and the movers employing reduced spot associated with Indian native?
    List 5th Packers and Movers Chennai
    http://list5th.in/packers-and-movers-chennai/

    List 5th Packers and Movers Bangalore
    http://list5th.in/packers-and-movers-bangalore/
    List 5th Packers and Movers Hyderabad

    http://list5th.in/packers-and-movers-hyderabad/

    List 5th Packers and Movers Delhi
    http://3th.co.in/packers-and-movers-delhi/

  2. SEO EXPERT says:

    Many people
    really like to talk about graphics as well as how to get instagram followers hack free gives users the most known Computer software regarding smartphones; anyone silly not to get how to get instagram followers hack free followers.

Leave a Reply