CO Oxidation Mechanism on Tungsten Nanoparticle

详细信息    查看全文

• 作者：Meng Hsiung Weng ; Shin Pon Ju
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：September 6, 2012
• 年：2012
• 卷：116
• 期：35
• 页码：18803-18815
• 全文大小：919K
• 年卷期：v.116,no.35(September 6, 2012)
• ISSN：1932-7455

文摘

CO oxidations on the surface of tungsten nanoparticle W₁₀ and on W(111) surface were investigated by density functional theory (DFT) calculations. The molecular structures and surface鈥揳dsorbate interaction energies of CO and O₂ on the W₁₀ and W(111) surfaces were predicted. Three CO oxidation reactions of CO + O₂ 鈫?CO₂ + O, CO + O + O 鈫?CO₂ + O, and CO + O 鈫?CO₂ were considered in Eley鈥揜ideal (ER) and Langmuir鈥揌inshelwood (LH) reaction mechanisms. The nudged elastic band (NEB) method was applied to locate transition states and minimum energy pathways (MEP) of CO oxidation on the W₁₀ and W(111) surfaces. All reaction barriers were predicted, implying the CO oxidations on both the W₁₀ nanoparticle and W(111) surfaces prefer the ER mechanism. The electronic density of states (DOS) was calculated to understand the interaction between adsorbates and surfaces for the CO oxidation process. In this study, we have demonstrated that the catalytic ability of W₁₀ nanoparticles is superior to that of the W(111) surface for CO oxidation.