Application of a new informatics tool in heterogeneous catalysis: Analysis of methanol dehydrogenation on transition metal catalysts for the production of anhydrous formaldehyde

Authors
Adam C. Lausche,
Jens S. Hummelshøj,
Frank Abild-Pedersen,
Felix Studt,
Jens K. Nørskov
Year of publication
2012
Journal
Journal of Catalysis
Volume
291
Starting page
133
Ending page
137
This paper demonstrates the utility of a new tool for mapping out the activities and selectivities of tran- sition metals for catalytic reactions. A database of reaction and activation energies has recently been made available to the public via a web-based application called ‘‘CatApp’’. Combined with microkinetic modeling, CatApp allows researchers to gain insights into the energetics and mechanisms of a given cat- alytic reaction. This paper illustrates this utility using the anhydrous dehydrogenation of methanol to formaldehyde as an example. There are presently no stable catalysts for this potentially important pro- cess. The model developed in this paper presents possible explanations for this observation and suggests certain properties that would be needed to design a good catalyst.
Funding sources