Entropy-Driven Chemisorption of NOx on Phosphotungstic Acid

Authors


  • S.H. acknowledges FWO-Vlaanderen (Research Foundation Flanders) for a research grant. This work is supported by long-term structural funding by the Flemish Government (Methusalem Funding) and the Belgian government (IAP/PAI funding). V.V.S. and L.J. acknowledge the Research Board of the Ghent University (BOF) and V.V.S. is grateful to the European Research Council for funding (FP7 (2007-2013) ERC grant 240483). The computational resources for the DFT calculations were provided by Ghent University (Stevin Supercomputer Infrastructure). Dr. Clemens Ritter (ILL/Grenoble) and Dr. Manuel Hinterstein (Hasylab/Hamburg) are acknowledged for their assistance with the neutron and X-ray diffraction experiments.

Abstract

original image

Free-energy calculations indicated that the NOx adsorption process on heteropolyacids is entropy-driven, as more gas molecules are released than adsorbed by substitution of H5O2+ with NO+ species. P yellow, W light blue, O red, H pink, N small dark blue spheres.

Ancillary