Electrooxidation of glycerol and methanol on gold
Licentiate thesis, 2018
In this work, we study glycerol and methanol electrooxidation on gold. We use density functional theory, and verification by cyclic voltammetry, to study thermodynamics of reaction conditions and mechanisms for the electrooxidation mechanisms. Long range dispersion (van der Waals), which have been neglected in computations until recently, is investigated by assessing van der Waals exchange-correlation functionals. Furthermore, microsolvent effects are investigated by inclusion of explicit water molecules.
van der Waals
electrochemistry
methanol
gold
glycerol
DFT
Author
Mikael Valter
Chalmers, Physics, Chemical Physics
Geometry and Electronic Properties of Glycerol Adsorbed on Bare and Transition-Metal Surface-Alloyed Au(111): A Density Functional Theory Study
Journal of Physical Chemistry C,;Vol. 120(2016)p. 1749-1757
Journal article
Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study
Journal of Physical Chemistry C,;Vol. 122(2018)p. 10489-10494
Journal article
Dispersion and Solvent Effects of Methanol Electrooxidation on Gold: a DFT study
Improved Water Quality made simple by Self-cleaning Membranes
Formas (2014-1478), 2015-01-01 -- 2017-12-31.
Areas of Advance
Transport
Energy
Materials Science
Subject Categories
Physical Chemistry
Atom and Molecular Physics and Optics
Condensed Matter Physics
Publisher
Chalmers
Kollektorn, Kemivägen 9
Opponent: Professor Patrik Johansson, Institutionen för Fysik, Chalmers tekniska högskola