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

School of Chemical Engineering and Technology

Xi'an Jiaotong University
Abdullah Gul University

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

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.

Original language	English
Title of host publication	Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference
Subtitle of host publication	Bridging Continents by H2
Editors	Ibrahim Dincer, Can Ozgur Colpan, Mehmet Akif Ezan
Publisher	International Association for Hydrogen Energy, IAHE
Pages	475-477
Number of pages	3
ISBN (Electronic)	9786250008430
State	Published - 2022
Event	23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022 - Istanbul, Turkey Duration: 26 Jun 2022 → 30 Jun 2022

Publication series

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

Conference

Conference	23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022
Country/Territory	Turkey
City	Istanbul
Period	26/06/22 → 30/06/22

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

Hcp magnesium
Hydrogen sorption kinetics
Magnesium hydride
Molecular dynamics

Cite this

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. In I. Dincer, C. O. Colpan, & M. A. Ezan (Eds.), Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2 (pp. 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. editor / Ibrahim Dincer ; Can Ozgur Colpan ; Mehmet Akif Ezan. International Association for Hydrogen Energy, IAHE, 2022. pp. 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",

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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",

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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. in I Dincer, CO Colpan & MA Ezan (eds), 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, pp. 475-477, 23rd World Hydrogen Energy Conference: Bridging Continents by H2, WHEC 2022, Istanbul, Turkey, 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. ed. / Ibrahim Dincer; Can Ozgur Colpan; Mehmet Akif Ezan. International Association for Hydrogen Energy, IAHE, 2022. p. 475-477 (Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2).

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

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AU - Wu, Zhen

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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

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A2 - Dincer, Ibrahim

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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

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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. In Dincer I, Colpan CO, Ezan MA, editors, Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2. International Association for Hydrogen Energy, IAHE. 2022. p. 475-477. (Proceedings of WHEC 2022 - 23rd World Hydrogen Energy Conference: Bridging Continents by H2).