کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5394895 | 1505650 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Path integral molecular dynamics for hydrogen adsorption site of zeolite-templated carbon with semi-empirical PM3 potential
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
To evaluate the adsorption sites of hydrogen atom on buckybowl-like molecule (C36H12), which is a model fragment structure of zeolite-templated carbon (ZTC), we have performed path integral molecular dynamics (PIMD) simulation including thermal and nuclear quantum fluctuations under the semi-empirical PM3 potential. Here we have picked up ten carbons as the adsorption sites of additional hydrogen atom (H*), which are labeled as α-, β1-, β2-, γ-, and δ-carbon from edge to bottom carbon for inside and outside of C36H12, respectively. In the static PM3 calculation and conventional MD simulation the ten stable adsorption sites of H* are obtained both inside and outside of C36H12. In PIMD simulation, on the other hand, the nine stable adsorption sites are obtained, except for δ-carbon for inside of C36H12. This result is due to the fact that the thermal effect and zero point vibration of δ-carbon and H* stretching motion make adsorbed hydrogen atom go over potential barrier from δ- and β1-carbon for inside of C36H12 more readily. The thermal and nuclear quantum effects are important to evaluate the hydrogen adsorption site on carbon materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 128-133
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 128-133
نویسندگان
Kimichi Suzuki, Megumi Kayanuma, Masanori Tachikawa, Hiroshi Ogawa, Hirotomo Nishihara, Takashi Kyotani, Umpei Nagashima,