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高温高压合成金刚石中触媒的价电子结构分析

DOI: 10.11858/gywlxb.2006.04.006, PP. 372-378

Keywords: 金刚石单晶,碳化物,高温高压,价电子结构,界面,触媒

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Abstract:

在高温高压条件下,金属触媒与石墨形成的碳化物Me3C(Me为Fe、Ni)是形成金刚石结构的主要碳源。利用固体与分子经验电子理论(EET),计算了多种Me3C型碳化物和金刚石的价电子结构以及表征界面性质的电子结构参数,并将程氏理论(TFDC)提出的原子界面边界条件应用到碳化物/金刚石界面,发现碳化物晶胞中C—C键络组成的晶面与金刚石中的某些晶面的电子密度在一级近似下是连续的,但不同碳化物其连续程度不同,其中Co3C和(FeNi)3C中碳原子组成晶面的价电子结构与金刚石中的最接近,其C—C键转化为金刚石结构需要的能量最低。从电子结构角度上解释了催化机制及不同触媒的催化效果,价电子理论是探讨金刚石催化机制的新途径。

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