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OALib Journal期刊
ISSN: 2333-9721
费用：99美元
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活性炭纤维催化氧化no的量子化学研究
, PP. 1478-1484
Keywords: no,活性炭纤维,催化氧化,量子化学
Abstract:
？利用密度泛函理论的b3lyp方法,6-31g(d)基组,在zigzag型的四并苯模型上对no、o2分子在活性炭纤维(acfs)表面的吸附行为进行研究,并探讨了acfs催化氧化no的主要机理路径。研究结果表明,环境气氛中的o2分子可以先吸附于acfs表面形成两个半醌基(c-o),之后c-o和吸附态的no(c-no)发生氧化反应生成-no2;游离态的o2也可以经过acfs表面的催化作用形成活性氧原子(o*)从而直接和吸附态的no反应生成-no2。与no相比,o2分子的吸附能大,在同no的竞争吸附中占据优势,结合统计热力学分析,吸附态的no和游离态的o2所产生的活性氧原子发生氧化反应是no转化为no2的主要途径。
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