Dissociations of O2 molecules on ultrathin Pb(111) films: first-principles plane wave calculations

作者：Hu Zi-Yu; Yang Yu; Sun Bo; Zhang Ping^*; Wang Wen-Chuan; Shao Xiao-Hong

来源：Chinese Physics B, 2012, 21(1): 016801.

DOI：10.1088/1674-1056/21/1/016801

• first-principles calculation
• dissociation
• Pb(111)
• quantum size effects

Using first-principles calculations, we systematically study the dissociations of O-2 molecules on different ultrathin Pb(111) films. According to our previous work revealing the molecular adsorption precursor states for O-2, we further explore why there are two nearly degenerate adsorption states on Pb(111) ultrathin films, but no precursor adsorption states existing at all on Mg(0001) and Al(111) surfaces. The reason is concluded to be the different surface electronic structures. For the O-2 dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O-2 molecules. We find that the energy barrier for O-2 dissociation from the molecular adsorption precursor states is always smaller than that from O-2 gas. The most energetically favorable dissociation process is found to be the same on different Pb(111) films, and the energy barriers are found to be influenced by the quantum size effects of Pb(111) films.

• 出版日期2012-1
• 单位北京化工大学; 北京应用物理与计算数学研究所