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 transition 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 catalytic 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 process. 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.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (73 K)Download as PowerPoint slideHighlights► CatApp, a web-based application, allows web-based access to reaction and activation energies. ► Catalytic pathways for different transition metal surfaces are presented. ► Intermediates of methanol decomposition are scaled versus C and/or O binding energies. ► Catalyst properties for CH2O production are identified using microkinetic modeling. ► The effect of surface oxygen on the reaction rate is investigated.