Determination of activation energies of formic acid decomposition on the (100) surface of palladium catalysts.

• Main Author: Yue, Clarence Meng Yi.
• Other Authors: Lim Kok Hwa
• Format: Final Year Project
• Language: English
• Published: 2010
• Subjects: DRNTU::Engineering::Chemical engineering::Industrial electrochemistry
• Online Access: http://hdl.handle.net/10356/39856
• Institution: Nanyang Technological University

The decomposition of formic acid (HCOOH), specifically the C-H and O-H bond cleavage was studied by density functional calculations on the (100) surface of singlemetal Pd. The NEB method was utilized to determine the TS structures for the decomposition reactions, and...