Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water

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

doi:10.1115/HT2005-72132

Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water

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

IMR - Materials Design Division

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

2 Citations (Scopus)

Abstract

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 SiO₂/Si interface is more active site for the hydrogen generation.

Original language	English
Title of host publication	Proceedings of the ASME Summer Heat Transfer Conference, HT 2005
Pages	261-263
Number of pages	3
DOIs	https://doi.org/10.1115/HT2005-72132
Publication status	Published - 2005
Event	2005 ASME Summer Heat Transfer Conference, HT 2005 - San Francisco, CA, United States Duration: 2005 Jul 17 → 2005 Jul 22

Publication series

Name	Proceedings of the ASME Summer Heat Transfer Conference
Volume	1

Conference

Conference	2005 ASME Summer Heat Transfer Conference, HT 2005
Country/Territory	United States
City	San Francisco, CA
Period	05/7/17 → 05/7/22

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10.1115/HT2005-72132

Cite this

Kubo, M., Sasaki, Y., Chiba, K., Qiang, P., Rajjak, A., Tsuboi, H., Koyama, M., Broclawik, E., Akutsu, K., Hirota, M., Kitada, M., Hirata, H., & Miyamoto, A. (2005). Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water. In Proceedings of the ASME Summer Heat Transfer Conference, HT 2005 (pp. 261-263). Article HT2005-72132 (Proceedings of the ASME Summer Heat Transfer Conference; Vol. 1). https://doi.org/10.1115/HT2005-72132

@inproceedings{52019975235142dc821c8ebd9b121845,

title = "Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water",

abstract = "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 SiO2/Si interface is more active site for the hydrogen generation.",

author = "Momoji Kubo and Yumiko Sasaki and Keiko Chiba and Pei Qiang and Abdul Rajjak and Hideyuki Tsuboi and Michihisa Koyama and Ewa Broclawik and Kazuyoshi Akutsu and Masahiro Hirota and Masayoshi Kitada and Hajime Hirata and Akira Miyamoto",

year = "2005",

doi = "10.1115/HT2005-72132",

language = "English",

isbn = "0791847314",

series = "Proceedings of the ASME Summer Heat Transfer Conference",

pages = "261--263",

booktitle = "Proceedings of the ASME Summer Heat Transfer Conference, HT 2005",

note = "2005 ASME Summer Heat Transfer Conference, HT 2005 ; Conference date: 17-07-2005 Through 22-07-2005",

}

Kubo, M, Sasaki, Y, Chiba, K, Qiang, P, Rajjak, A, Tsuboi, H, Koyama, M, Broclawik, E, Akutsu, K, Hirota, M, Kitada, M, Hirata, H & Miyamoto, A 2005, Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water. in Proceedings of the ASME Summer Heat Transfer Conference, HT 2005., HT2005-72132, Proceedings of the ASME Summer Heat Transfer Conference, vol. 1, pp. 261-263, 2005 ASME Summer Heat Transfer Conference, HT 2005, San Francisco, CA, United States, 05/7/17. https://doi.org/10.1115/HT2005-72132

Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water. / Kubo, Momoji; Sasaki, Yumiko; Chiba, Keiko et al.
Proceedings of the ASME Summer Heat Transfer Conference, HT 2005. 2005. p. 261-263 HT2005-72132 (Proceedings of the ASME Summer Heat Transfer Conference; Vol. 1).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water

AU - Kubo, Momoji

AU - Sasaki, Yumiko

AU - Chiba, Keiko

AU - Qiang, Pei

AU - Rajjak, Abdul

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Broclawik, Ewa

AU - Akutsu, Kazuyoshi

AU - Hirota, Masahiro

AU - Kitada, Masayoshi

AU - Hirata, Hajime

AU - Miyamoto, Akira

PY - 2005

Y1 - 2005

N2 - 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 SiO2/Si interface is more active site for the hydrogen generation.

AB - 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 SiO2/Si interface is more active site for the hydrogen generation.

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U2 - 10.1115/HT2005-72132

DO - 10.1115/HT2005-72132

M3 - Conference contribution

AN - SCOPUS:29744442991

SN - 0791847314

SN - 9780791847312

T3 - Proceedings of the ASME Summer Heat Transfer Conference

SP - 261

EP - 263

BT - Proceedings of the ASME Summer Heat Transfer Conference, HT 2005

T2 - 2005 ASME Summer Heat Transfer Conference, HT 2005

Y2 - 17 July 2005 through 22 July 2005

ER -

Kubo M, Sasaki Y, Chiba K, Qiang P, Rajjak A, Tsuboi H et al. Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water. In Proceedings of the ASME Summer Heat Transfer Conference, HT 2005. 2005. p. 261-263. HT2005-72132. (Proceedings of the ASME Summer Heat Transfer Conference). doi: 10.1115/HT2005-72132

Large-scale quantum chemical molecular dynamics simulations on the formation dynamics of hydrogen by the chemical reactions of water

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