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APPLICATION OF molecular orbital theory TO ANALYSIS OF PHASE STABILITY FOR ALLOYS

Acta Metallurgica Sinica(English Letters) 1993年第3期6卷 145-152页

作者： YIN Hong TAO Kun PAN Jinsheng LI Hengde Tsinghua University,Beijing,China professor.Department of Materials Science and Engineering,Tsinghua University,Beijing 100084,China Tsinghua Univ Beijing China

The critical _d vahues ( _ ) of the γ/(γ+σ).γ/(γ+μ) and γ/(γ+γ') phase boundaries in some ternar alloy phase diagrams at various temperatures are calculated by averaging the _d values of sererai selected characteristic points at the phase *** equations for the temperature dependence of the critical _d of γ/(γ+σ).γ/(γ+μ) and γ/(γ+γ') phase boundaries are *** accuracy of the analysis is discussed in detail. It is found for the first time that the average value of the bond order _ at the phase boundaries ts also approximatelr a constant and therefore a critical average bond order _ like - can be introduced for the analysts of phase stability

关键词： molecular orbital theory allov phase stabilitv

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Electrocatalysis of Oxygen Evolution Reaction on Ti/SnO_2+RuO_2+MnO_2/MnO_2 Electrode in Sulfuric Acid Solution

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Chemical Research in Chinese Universities 2001年第3期17卷 287-292页

作者： LIANG Zhen-hai FAN Cai-mei SUN Yan-ping Laboratory of Electrochemical Engineering Research College of Chemical EngineeringTaiyuan University of TechnologyTaiyuan 030024P.R.China

The Ti-Supported MnO_2 electrode was modified by introducing SnO_2+RuO_2+MnO_2 as an intermediate layer into the Ti/MnO_2 interface. The anodic polarization curves were measured at various temperatures ranging from 30 to 80℃ and the activation energy for the oxygen evolution reaction was evaluated. The experimental activation energy increased linearly with increasing the overpotential. The activation energy at the equilibrium potential was linearly correlated with the difference between the crystal field stabilization energies of Mn^(4+) at initial state and Mn^(4+) at transition state. The electrocatalysis characteristics of the anode were discussed by means of the mechanism of the substitution reaction of the ligand(S_N1 and S_N2) and molecular orbital theory. The results show that the anode has better electrocatalystic characteristics.

关键词： Ti/SnO2+RuO2+MnO2/MnO2 anode Electroeatalysis Activation energy Crystal field theory molecular orbital theory

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