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

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.