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OALib Journal期刊
ISSN: 2333-9721
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C2H4在Fe3C(100)表面吸附及脱氢裂解的密度泛函理论研究
DOI: 10.1016/S1872-2067(12)60703-7, PP. 28-37
Keywords: 乙烯,碳化铁,吸附,脱氢,裂解,费托合成,密度泛函理论
Abstract:
？采用自旋极化密度泛函理论和周期平板模型，对C2H4在铁基费托合成催化剂活性相之一Fe3C（100）表面从热力学和动力学两个方面分析了C2H4在Fe3C（100）表面进行脱氢和裂解反应的竞争性。结果表明，C2H4在Fe3C（100）表面的μ-bridging吸附比π、di-σ吸附更加稳定；C2H4与Fe3C（100）面的相互作用导致C2H4的C原子部分发生重新杂化（sp2→sp3），使C原子呈近四面体结构。在Fe3C（100）表面C2H4易于发生脱氢反应，C-C键裂解反应不具有竞争性。亚乙烯基CCH2和乙烯基CHCH2是Fe3C（100）表面最丰的C2物种，或是C2H4参与链增长的主要单体形式。
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