DFT Study of methanol adsorption and dissociation in different kinds of solution
DFT study on the energy and molecular structure of methanol in neutral, acid and alkaline solution is carried out. The role of solution is simulated by treating them as a bilayer on the Pd(111) surface. Acid and alkaline solution is realized by using a HCl or NaOH molecule to substitute one water molecule near methanol molecule. It is found that there are great differences in energy and structure among the three kinds of solution. Firstly, in neutral solution methanol molecule cannot be activated. The adsorption energy of methanol on Pd(111) surface decreased by -23.2kJ/mol compared with that in vacuum. The presence of methanol molecule does not change the puckered hexagonal network consisting of 6 water molecules bonded by intermolecular hydrogen bonding. Secondly, in acid solution, methanol molecule cannot be activated either. In addition, the puckered hexagonal network alike to that in neutral solution does not form in acid solution. Thirdly, in alkaline solution, the overall energy change decreases markedly with the elongation or rupture of O-H in methanol. Apart from that, a compact puckered hexagonal network and a decagonal network consisting of water molecules and OH is observed in alkaline solution. Therefore, it is proposed that methanol is activated by OHads from the alkaline solution on Pd(111) surface.
Density function theory (DFT) Dmol3 Pd(111) surface Solution
Qi Xueqiang Li Li Zhang Yi Xia Meirong Ma xingli Wei Zidong
State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China School of Material Science and Engineering, Chongqing University, Chongqing 400044, China School of Chemistry and Chem
国际会议
广州
英文
985-997
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）