Electrooxidation of glycerol and methanol on gold
Licentiatavhandling, 2018

Burning of fossil fuels leads to excess CO2 in the atmosphere, causing global warming, threatening civilisation and ecosystems worldwide. As a step in making the society fossil-independent, we need to replace oil, coal, and gas in the transportation sector with fuels originating from sustainable energy. Biodiesel is one such option, from which we get glycerol as a byproduct. With the help of electrooxidation, we can use glycerol as a feedstock to extract hydrogen gas, which may be for upgrading biofuels or used in proton exchange membrane (PEM) fuel cells. Methanol is another possible fuel in so called direct methanol fuel cells (DMFC), which raises the interest for studying methanol electrooxidation.

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

Kollektorn, Kemivägen 9
Opponent: Professor Patrik Johansson, Institutionen för Fysik, Chalmers tekniska högskola

Författare

Mikael Valter

Chalmers, Fysik, Kemisk fysik

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

Artikel i vetenskaplig tidskrift

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

Artikel i vetenskaplig tidskrift

Dispersion and Solvent Effects of Methanol Electrooxidation on Gold: a DFT study

Säker vattenkvalitet genom användandet av självrenande membran

Formas, 2015-01-01 -- 2017-12-31.

Styrkeområden

Transport

Energi

Materialvetenskap

Ämneskategorier

Fysikalisk kemi

Atom- och molekylfysik och optik

Den kondenserade materiens fysik

Utgivare

Chalmers tekniska högskola

Kollektorn, Kemivägen 9

Opponent: Professor Patrik Johansson, Institutionen för Fysik, Chalmers tekniska högskola

Mer information

Senast uppdaterat

2018-09-27