There is an on-going quest for cheap and abundant catalysts that would facilitate hydrogenation of CO2, an abundant greenhouse gas in the Earth’s atmosphere, and CO, a poisonous exhaust, into fuels and chemicals that are traditionally derived from petroleum. Interestingly, the high attention paid to two dimensional (2D) materials, because of their promising optoelectronic properties has also resulted in their consideration as promising catalysts for a variety of reactions. This is not surprising because of the high surface to volume ratio, structural stability and flexibility, and possible large-scale production of 2D materials. In this talk I will present results of our density functional theory based calculations of the hydrogenation of CO and CO2 to methanol, ethanol and methane on a popular transition metal dichalcogenide: molybdenum disulfide (MoS2). I will highlight the important role that defects [1] (S vacancy) and transition metal nanoparticles [2] play without which the basal planes of these materials would remain inert. It will be shown that while S vacancies could facilitate CO hydrogenation, the reactivity and product selectivity is further improved by both a Cu substrate or adsorbed Au nanoparticles. The relative importance thermodynamics and kinetics in predicting activity and reaction selectivity and turn over frequencies will also be discussed. Insights obtained from characteristics of the local electronic structure, calculated using density functional theory, provide some descriptors of reaction activity and product selectivity. Contact will be made with ongoing experiments.

Activating single-layer MoS2 for conversion of syn gas to higher alcohols: Insights from theory

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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