Discipline: Technology and Engineering
Subcategory: Chemistry (not Biochemistry)
Jiming Chen - Rice University
Co-Author(s): Lang Xu and Manos Mavrikakis, University of Wisconsin-Madison, Madison, WI
Chloroform is a common groundwater contaminant that often originates from runoff from industrial processes. A method that has been proposed to remove chloroform from water is catalytic hydrodechlorination. Previous experimental work has shown that Pd and Pd/Au catalysts are effective catalysts for conversion of chloroform into methane, and that the reaction shows high selectivity for methane . In this study, density functional theory calculations are used to elucidate the atomistic details of chloroform hydrodechlorination on a Pd(100) surface. Results are compared with published data on Pd(111) . In addition, microkinetic modeling is employed to study the reaction’s selectivity. The energetically favored mechanism found using density functional theory as well as the favored product found using microkinetic modeling are consistent with experimental results.
References:  Velázquez, J. C.; Leekumjorn, S.; Nguyen, Q. X.; Fang, Y.-L.; Heck, K. N.; Hopkins, G. D.; Reinhard, M.; Wong, M. S. AIChE Journal AIChE J. 2013, 59 (12), 4474-4482.
 Xu, L.; Yao, X.; Khan, A.; Mavrikakis, M. ChemCatChem 2016, 8 (9), 1739-1746.
Funder Acknowledgement(s): The University of Wisconsin-Madison Graduate School; National Science Foundation: University of Wisconsin-Madison Materials Research Science and Engineering Center (DMR-0520527); Nanoscale Science and Engineering Center (DMR-0425880); EFRI (EFRI-1240268).
Faculty Advisor: Manos Mavrikakis, firstname.lastname@example.org
Role: I performed calculations DFT calculations for the reaction on Pd(100) and analyzed the reaction dynamics using microkinetic modeling.