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

• المؤلف الرئيسي: Yue, Clarence Meng Yi.
• مؤلفون آخرون: Lim Kok Hwa
• التنسيق: Final Year Project
• اللغة: English
• منشور في: 2010
• الموضوعات: DRNTU::Engineering::Chemical engineering::Industrial electrochemistry
• الوصول للمادة أونلاين: http://hdl.handle.net/10356/39856

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...