3 years ago

Photochemical Hydrogenation of CO2 to CH3OH and Pyridine to 1,2-Dihydropyridine Using Plasmon-Facilitated Chemisorbed Hydrogen on Au Surface: Theoretical Perspective

Photochemical Hydrogenation of CO2 to CH3OH and Pyridine to 1,2-Dihydropyridine Using Plasmon-Facilitated Chemisorbed Hydrogen on Au Surface: Theoretical Perspective
Ankan Paul, Munia Sultana, Gaurab Ganguly
CO2 hydrogenation to methanol, a renewable fuel, under benign conditions and without the use of sacrificial agents is a rarity and certainly a much sought after goal of present-day research. Herein, we report using well calibrated computational tools the viability of hydrogenating CO2 to CH3OH and pyridine to 1,2-dihydropyridine, a renewable organohydride which can also reduce CO2 to CH3OH sustainably, using hydrogens chemisorbed on Au(111) surface of Au20 by photo-excitation. Our studies predict that these hydrogenations can occur at appreciable rates at room temperature. Thus, we reveal the untapped potential of the chemisorbed hydrogens on Au(111) surface, achieved by hot-electron generation through photo-excitation, in facilitating endoergic hydrogenations akin to those enabled by NADPH.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b03080

DOI: 10.1021/acs.jpcc.7b03080

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