Phase Diagram Body-Centredof Catalytic Oxidation of CO on the Surface-Subsurface of a Body-Centred Cubic Structure with Eley-Rideal Process： A Monte Carlo Simulation

作     者：AU.Qaisrani M.Khalid MusaKaleemBalocht 

作者机构：DepartmentofPhysicsGomalUniversityD.I.KhanPakistan DepartmentofChemistryGomalUniversityD.I.KhanPakistan 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2004年第21卷第9期

页      面：1838-1841页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 070303[理学-有机化学] 0703[理学-化学] 0704[理学-天文学] 

主　　题：Phase diagrams 

摘      要：Monte Carlo simulation is used to explore the effects of the Eley-Rideal (ER) process on the phase diagram of the Langmuir–Hinshelwood (LH) type monomer–dimer (CO–O2) catalytic reaction on the surface and subsurface of a body-centred cubic structure, which extends to only two layers in the z-direction. The dimer (O2) is adsorbed in such a way that it takes one surface site whereas the second site is from the subsurface. For this mechanism, an interesting situation develops. The production rate of CO2 is found to be consistent with experiment. The qualitative trend of the surface oxygen coverage is not consistent with the experimental situation in one model while it is found to be consistent with that in another model, i.e. the coverage of surface oxygen decreases slowly with increase of concentration of CO (yCO). Moreover, the production of CO2 can be predicted in the form of a mathematical relation.