1. The mechanism of the water dissociation and dehydrogenation of glycerol on Au (111) and PdAu alloy catalyst surfaces
- Author
-
Siti Kartom Kamarudin, Norimah A. Karim, and M.S. Alias
- Subjects
inorganic chemicals ,Materials science ,Hydrogen ,Renewable Energy, Sustainability and the Environment ,Energy Engineering and Power Technology ,chemistry.chemical_element ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Condensed Matter Physics ,01 natural sciences ,Dissociation (chemistry) ,0104 chemical sciences ,Catalysis ,chemistry.chemical_compound ,Fuel Technology ,Adsorption ,chemistry ,Chemical engineering ,Glycerol ,Water splitting ,Dehydrogenation ,0210 nano-technology ,Carbon monoxide - Abstract
Hydrogen is an energy carrier found from renewable sources such as biomass, geothermal, solar, or wind. Water splitting and dehydrogenation of glycerol is a sustainable process of H2 production from renewables because water is abundant, and the glycerol is formed from the biomass-derived compounds. However, finding a suitable and best catalyst for these processes is challenging. Thus, this paper proposed a theoretical study to find the mechanism of the dissociation of water and dehydrogenation of glycerol using Au metal and PdAu alloy catalysts using the density functional theory (DFT) method. Four PdAu alloys have been constructed with different atomic compositions ranging from 1 to 3 of Pd metal to Au metal. The result showed strong adsorption on the Pd1Au3 catalyst surface, and the water splitting is best on the Pd3Au1 catalyst surface. Simultaneously, the glycerol adsorption on catalyst surfaces is tested before proceeding for the complete dehydrogenation mechanism of glycerol. Strong adsorption was found at the Pd1Au3 catalyst compared to other catalyst surfaces on the glycerol adsorption. The dehydrogenation mechanism was found toward a downhill reaction and removed eight hydrogens from the glycerol compared to Au metal, referring to easy dehydrogenation of glycerol using the alloy PdAu. The final species that adsorbed on the Pd1Au3 surface is the carbon monoxide will be turned later into carbon dioxide.
- Published
- 2021