New mechanism of the direct pathway for formic acid oxidation on Pd(111)

作者：Wang Yingying^*; Qi Yuanyuan; Zhang Dongju

来源：Computational and Theoretical Chemistry, 2014, 1049: 51-54.

DOI：10.1016/j.comptc.2014.09.020

• HCOOH oxidation
• Pd(111) surface
• Mechanism
• DFT

By performing density functional theory calculations, we have evaluated the detailed mechanism of formic acid (HCOOH) oxidation process on Pd(111) surface, including geometric structures and energies of intermediates and transition states. Our calculations indicate that the co-adsorbed (H2O)(2) or HCOOH plays an important role in influencing the initial adsorption configurations of HCOOH. For the first time, pathways of HCOOH decomposition in presence of (H2O)(2) or HCOOH regarding the preference of CO2 formation are proposed.

• 出版日期2014-12-1
• 单位山东大学