Mechanism of formaldehyde steam reforming on Ir(100).

• Main Author: Yeo, Dixon Wei Jack.
• Other Authors: Lim Kok Hwa
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Engineering::Chemical engineering::Chemical processes
• Online Access: http://hdl.handle.net/10356/39987
• Institution: Nanyang Technological University

To overcome the problem of depleting reserves of fossil fuels, hydrogen has been proposed as an alternative source of energy. The problem of hydrogen storage can be circumvented through the use of on board hydrogen production. The usage of formaldehyde proves to be a viable source of hydrogen via formaldehyde steam reforming. The investigation of the molecules involved in steam reforming of formaldehyde on Iridium (100) catalyst was carried out via simulations in Vienna ab initio simulation package (VASP). These molecules or adsorbates include: H, C, O, OH, CO, CO2, CHO, HCOO, HCHO, COOHu, COOHd, HCOOHu, HCOOHd, H2COO and H2COOH.The adsorptions were investigated at the Bridge, Hollow, Top and Long Bridge sites. Based on the binding energies from the adsorption of the most stable sites, Ir forms stronger bonds with the species compared to other catalyst such as Pd, Pt and Cu. From the reaction energies, decomposition of formaldehyde shows to be the most thermodynamically feasible pathway for formaldehyde steam reforming.