Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/39856
Title: Determination of activation energies of formic acid decomposition on the (100) surface of palladium catalysts.
Authors: Yue, Clarence Meng Yi.
Keywords: DRNTU::Engineering::Chemical engineering::Industrial electrochemistry
Issue Date: 2010
Abstract: 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 this method was tested using a set of two reactions, namely, H2 and OH decomposition, which are well studied as part of the Water-Gas Shift reactions. We obtained activation energies for the H2 and OH decomposition reactions, and the O-H bond cleavage for HCOOH decomposition – the values are Ea = -25 kJ/mol, 97 kJ/mol and 44 kJ/mol respectively. We expected the O-H bond cleavage to occur quicker for the HCOOH decomposition than for the OH decomposition because of the thermo-neutrality (DrxnE = -1 kJ/mol) of the OH decomposition reaction as compared to the moderately exothermic (DrxnE = -51 kJ/mol) HCOOH decomposition reaction.
URI: http://hdl.handle.net/10356/39856
Rights: Nanyang Technological University
Fulltext Permission: restricted
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Student Reports (FYP/IA/PA/PI)

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