LARGE-SCALE QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS ON THE FORMATION DYNAMICS OF HYDROGEN BY THE CHEMICAL REACTIONS OF WATER

机译：水的化学反应对氢形成动力学的大型量子化学动力学模拟

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We have successfully simulated the chemical reaction dynamics of water molecules on various Si surfaces by using our new tight-binding quantum chemical molecular dynamics method. The formation dynamics of hydrogen molecules from water molecules on Si nano-particle was observed at 300 K. Especially, we found that the surface termination of Si nano-particle strongly influences the chemical reactions of water molecules and the non-terminated Si surface is the active site for the hydrogen generation. Moreover, we suggest that nano-space of the SiO_2/Si interface is more active site for the hydrogen generation.

机译：我们已经使用新的紧密结合量子化学分子动力学方法成功地模拟了各种硅表面上水分子的化学反应动力学。在300 K下观察到了水分子在Si纳米颗粒上形成氢分子的动力学过程。特别是，我们发现Si纳米颗粒的表面终止强烈影响水分子的化学反应，而未终止的Si表面是水分子。氢气产生的活性位点。此外，我们认为SiO_2 / Si界面的纳米空间是更活跃的氢生成位点。

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《American Society of Mechanical Engineers(ASME) Summer Heat Transfer Conference(HT2005) vol.1; 20050717-22; San Francisco,CA(UA)》|2005年|P.261-263|共3页
会议地点 San FranciscoCA(UA)
作者
Momoji Kubo; Yumiko Sasaki; Keiko Chiba; Pei Qiang; Abdul Rajjak; Hideyuki Tsuboi; Michihisa Koyama; Ewa Broclawik; Kazuyoshi Akutsu; Masahiro Hirota; Masayoshi Kitada; Hajime Hirata; Akira Miyamoto;
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Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-07 Aoba, Aramaki, Aoba-ku, Sendai 980-8578, JAPAN;

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正文语种 eng
中图分类热力工程理论;
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LARGE-SCALE QUANTUM CHEMICAL MOLECULAR DYNAMICS SIMULATIONS ON THE FORMATION DYNAMICS OF HYDROGEN BY THE CHEMICAL REACTIONS OF WATER

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