INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH2 BY MOLECULAR DYNAMICS

Mehmet Fazıl Kapçı; Zhen Wu; Burak Bal

INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS

Mehmet Fazıl Kapçı
, Zhen Wu
, Burak Bal

化学工程与技术学院

Xi'an Jiaotong University
Abdullah Gul University

科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审

摘要

Molecular dynamics simulations were performed in order to analyze the hydrogen sorption kinetics between αMgH₂ and hcp Mg structures under different temperatures and pressures. Results showed that hydrogen desorption from magnesium hydride and absorption by hcp magnesium increase at the higher temperatures. During the hydrogen desorption from magnesium hydride and absorption into hcp magnesium, crystallographic orientation change in the magnesium atoms was observed. At 400 °C, the pressure was found to have a negative impact during the hydrogen desorption from magnesium hydride due to the prevention of recrystallization.

源语言	英语
主期刊名	Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference
主期刊副标题	Bridging Continents by H2
编辑	Ibrahim Dincer, Can Ozgur Colpan, Mehmet Akif Ezan
出版商	International Association for Hydrogen Energy, IAHE
页	475-477
页数	3
ISBN（电子版）	9786250008430
出版状态	已出版 - 2022
活动	23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022 - Istanbul, 土耳其期限: 26 6月 2022 → 30 6月 2022

出版系列

姓名	Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2

会议

会议	23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022
国家/地区	土耳其
市	Istanbul
时期	26/06/22 → 30/06/22

联合国可持续发展目标

此成果有助于实现下列可持续发展目标：

可持续发展目标 7 经济适用的清洁能源

其它文件与链接

链接到 Scopus 的出版物

引用此

Kapçı, M. F., Wu, Z., & Bal, B. (2022). INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS. 在 I. Dincer, C. O. Colpan, & M. A. Ezan (编辑), Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2 (页码 475-477). (Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2). International Association for Hydrogen Energy, IAHE.

Kapçı, Mehmet Fazıl ; Wu, Zhen ; Bal, Burak. / INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS. Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. 编辑 / Ibrahim Dincer ; Can Ozgur Colpan ; Mehmet Akif Ezan. International Association for Hydrogen Energy, IAHE, 2022. 页码 475-477 (Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2).

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title = "INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH2 BY MOLECULAR DYNAMICS",

abstract = "Molecular dynamics simulations were performed in order to analyze the hydrogen sorption kinetics between αMgH2 and hcp Mg structures under different temperatures and pressures. Results showed that hydrogen desorption from magnesium hydride and absorption by hcp magnesium increase at the higher temperatures. During the hydrogen desorption from magnesium hydride and absorption into hcp magnesium, crystallographic orientation change in the magnesium atoms was observed. At 400 °C, the pressure was found to have a negative impact during the hydrogen desorption from magnesium hydride due to the prevention of recrystallization.",

keywords = "Hcp magnesium, Hydrogen sorption kinetics, Magnesium hydride, Molecular dynamics",

author = "Kap{\c c}ı, \{Mehmet Fazıl\} and Zhen Wu and Burak Bal",

note = "Publisher Copyright: {\textcopyright} 2022 Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. All rights reserved.; 23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022 ; Conference date: 26-06-2022 Through 30-06-2022",

year = "2022",

language = "英语",

series = "Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2",

publisher = "International Association for Hydrogen Energy, IAHE",

pages = "475--477",

editor = "Ibrahim Dincer and Colpan, \{Can Ozgur\} and Ezan, \{Mehmet Akif\}",

booktitle = "Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference",

}

Kapçı, MF, Wu, Z & Bal, B 2022, INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS. 在 I Dincer, CO Colpan & MA Ezan (编辑), Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2, International Association for Hydrogen Energy, IAHE, 页码 475-477, 23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022, Istanbul, 土耳其, 26/06/22.

INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS. / Kapçı, Mehmet Fazıl; Wu, Zhen; Bal, Burak.
Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. 编辑 / Ibrahim Dincer; Can Ozgur Colpan; Mehmet Akif Ezan. International Association for Hydrogen Energy, IAHE, 2022. 页码 475-477 (Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2).

科研成果: 书/报告/会议事项章节 › 会议稿件 › 同行评审

TY - GEN

T1 - INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH2 BY MOLECULAR DYNAMICS

AU - Kapçı, Mehmet Fazıl

AU - Wu, Zhen

AU - Bal, Burak

PY - 2022

Y1 - 2022

N2 - Molecular dynamics simulations were performed in order to analyze the hydrogen sorption kinetics between αMgH2 and hcp Mg structures under different temperatures and pressures. Results showed that hydrogen desorption from magnesium hydride and absorption by hcp magnesium increase at the higher temperatures. During the hydrogen desorption from magnesium hydride and absorption into hcp magnesium, crystallographic orientation change in the magnesium atoms was observed. At 400 °C, the pressure was found to have a negative impact during the hydrogen desorption from magnesium hydride due to the prevention of recrystallization.

AB - Molecular dynamics simulations were performed in order to analyze the hydrogen sorption kinetics between αMgH2 and hcp Mg structures under different temperatures and pressures. Results showed that hydrogen desorption from magnesium hydride and absorption by hcp magnesium increase at the higher temperatures. During the hydrogen desorption from magnesium hydride and absorption into hcp magnesium, crystallographic orientation change in the magnesium atoms was observed. At 400 °C, the pressure was found to have a negative impact during the hydrogen desorption from magnesium hydride due to the prevention of recrystallization.

KW - Hcp magnesium

KW - Hydrogen sorption kinetics

KW - Magnesium hydride

KW - Molecular dynamics

UR - https://www.scopus.com/pages/publications/85147194216

M3 - 会议稿件

AN - SCOPUS:85147194216

T3 - Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2

SP - 475

EP - 477

BT - Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference

A2 - Dincer, Ibrahim

A2 - Colpan, Can Ozgur

A2 - Ezan, Mehmet Akif

PB - International Association for Hydrogen Energy, IAHE

T2 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022

Y2 - 26 June 2022 through 30 June 2022

ER -

Kapçı MF, Wu Z, Bal B. INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS. 在 Dincer I, Colpan CO, Ezan MA, 编辑, Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. International Association for Hydrogen Energy, IAHE. 2022. 页码 475-477. (Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2).

INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH2 BY MOLECULAR DYNAMICS

摘要

出版系列

会议

联合国可持续发展目标

其它文件与链接

学术指纹

引用此

INVESTIGATION OF TEMPERATURE AND PRESSURE EFFECT ON THE HYDROGEN SORPTION KINETICS IN THE INTERFACE OF Mg/MgH₂ BY MOLECULAR DYNAMICS