The U.S. National Academies Study convened a study on "A Research Agenda for a New Era in Separation Science” in February 2018. This study will consider, in part, how in situ characterization can be expanded to increase the reliability and understanding of gas-fluid interactions to accelerate the design of new mass separating agents. In-situ spectroscopy may provide an alternative to traditional gas adsorption measurements: it is both widely available and provides a probe of total (rather than excess) adsorption. As it directly probes the perturbation of the electronic environment upon adsorption, it has the potential to be supplemented with ab initio calculations to understand trends, alleviating the need for complex (or highly simplified) adsorption models. In this talk, I will highlight notable research results to design adsorbents and catalysis that were enabled through the combined effort of traditional adsorption measurements, in situ spectroscopy, and ab initio atomistic simulations. Highlights will include the identification the role of surface functional groups and defects in initiating weak chemisorption (i.e. hydrogen spillover), discovery of a novel weak carbon-hydrogen chemical bond, resolution of an anomaly between experimental and computational results, progressive coupling of experiments and theory to design new catalytic sites, synthesis of novel carbon structures, and the use of spectroscopy to probe fluid-surface interactions in which traditional measurements of adsorption are not viable.

Spectroscopic probes for molecular-level identification and optimization of adsorption sites

256th National Meeting (2018)

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