Multiple societally important chemical reactions rely on catalytic processing in aqueous conditions, including biomass processing, electrochemical energy conversion, fertilizer production, and water purification. A goal of our work is to learn the molecular-level ways in which solvent molecules influence catalysis, both so that we can better understand catalyst fundamentals and so that we can garner insight needed to design new catalysts and optimize catalytic operating conditions. Experiments and simulations have uncovered a variety of ways in which water solvent influences catalytic phenomena. For example, it alters reaction intermediate and transition state energies, co-catalyzes certain reaction steps, and controls which catalytic pathways are followed. However, a comprehensive picture about how H2O molecules influence catalytic behavior, including their influence on catalytic thermodynamic and kinetic quantities, remains unresolved. In this work, we use density functional theory (DFT), ab initio molecular dynamics (AIMD), and force-field molecular dynamics (ffMD) to examine how interfacial water influences the decompositions of oxygenate species (i.e., with the formula CxH(2x+2)Ox) and ammonia derivatives (i.e., NHx) over hydrophobic Pt slabs. We highlight the role of entropy in these processes and compare our analyses with hypotheses constructed from recently published experimental observations of liquid phase heterogeneously catalyzed reactions.

Molecular-level insights into how liquid water influences catalysis at water/heterogeneous catalyst interfaces

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.