Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method

Song，Liang1; Zhao，Feng Qi2; Xu，Si Yu2; Ye，Cai Chao3; Ju，Xue Hai1

2021-03

10.1016/j.mtcomm.2020.101804

Materials Today Communications   影响因子和分区

2352-4928

2352-4928

Metal hydride combustion is highly exothermic and is applied in energetic applications, such as propulsion, pyrotechnics, and fuel cell systems. Aluminum hydride (AlH) is a fascinating material because of its high hydrogen content, combustion heat, and low toxicity. In this study, the reactive molecular dynamics simulations were preformed to investigate the fundamental oxidation mechanism of AlH nanoparticles (AHNPs) by HO. Two self-dehydrogenation mechanisms of AHNPs were elucidated. One is the H formations on the shell, which firstly hinders the oxidation of AHNPs by HO. Another is the emergence of H bubbles in the core, which induces the microexplosion of AHNPs above 1500 K. The microexplosion of AHNPs accelerates the oxidation of Al by HO. HO decomposes on Al surface to form Al-OH. Herein, the decomposition of OH with the assistance of three Al atoms was first reported. The oxidation of Al by HO can directly generate H at 3500 K. The results shed light on the complicated interplay between morphological evolution and external conditions. It provides insights into the dehydrogenation mechanism of metal hydride nanoparticles at the atomic level.

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Metal hydride combustion is highly exothermic and is applied in energetic applications, such as propulsion, pyrotechnics, and fuel cell systems. Aluminum hydride (AlH) is a fascinating material because of its high hydrogen content, combustion heat, and low toxicity. In this study, the reactive molecular dynamics simulations were preformed to investigate the fundamental oxidation mechanism of AlH nanoparticles (AHNPs) by HO. Two self-dehydrogenation mechanisms of AHNPs were elucidated. One is the H formations on the shell, which firstly hinders the oxidation of AHNPs by HO. Another is the emergence of H bubbles in the core, which induces the microexplosion of AHNPs above 1500 K. The microexplosion of AHNPs accelerates the oxidation of Al by HO. HO decomposes on Al surface to form Al-OH. Herein, the decomposition of OH with the assistance of three Al atoms was first reported. The oxidation of Al by HO can directly generate H at 3500 K. The results shed light on the complicated interplay between morphological evolution and external conditions. It provides insights into the dehydrogenation mechanism of metal hydride nanoparticles at the atomic level.

Aluminum Hydride (Alh3) Atomistic Simulation H2o Oxidation Morphological Evolution Nanoparticle

SCI ; EI

英语

通讯

Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001] ; Guangdong Innovation Research Team Project[2017ZT07C062]

Materials Science

Materials Science, Multidisciplinary

WOS:000634320600001

ELSEVIER

20204909582666

Combustion ; Hydrides ; Fuel cells ; Oxidation ; Metal nanoparticles ; Dehydrogenation ; Molecular dynamics

Fuel Cells:702.2 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Inorganic Compounds:804.2

Web of Science

1.Key Laboratory of Soft Chemistry and Functional Materials of MOE,School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing,210094,China
2.Science and Technology on Combustion and Explosion Laboratory,Xi'an Modern Chemistry Research Institute,Xi'an,710065,China
3.Academy for Advanced Interdisciplinary Studies & Guangdong Provincial Key Laboratory of Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,518055,China

Song，Liang,Zhao，Feng Qi,Xu，Si Yu,et al. Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method[J]. Materials Today Communications,2021,26:101804.

Song，Liang,Zhao，Feng Qi,Xu，Si Yu,Ye，Cai Chao,&Ju，Xue Hai.(2021).Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method.Materials Today Communications,26,101804.

Song，Liang,et al."Structural evolution of aluminum hydride nanoparticles in water using ReaxFF molecular dynamics method".Materials Today Communications 26(2021):101804.