Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water

Dong, Rui-Kang1; Mei, Zheng1; Xu, Si-Yu2; Zhao, Feng-Qi2; Ju, Xue-Hai1; Ye, Cai-Chao3

2019-07-26

10.1016/j.ijhydene.2019.05.217

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY   影响因子和分区

0360-3199

1879-3487

Molecular dynamics simulation on the reaction of nano-aluminum particle and water were performed by ReaxFF force field. The different reaction rates of aluminum with H2O and D2O indicate that the effect of kinetic isotope effect (KIE) is obvious. The generation rate of H-2 is 20% higher than that of D-2. The mechanism of formation and consumption of AlH3 as well as the generation of Al2O3 are elucidated. Specifically, the most frequent reaction pathways throughout the full period are clarified based on the changes of numbers of intermediate and final products. The reactions in the early period are endothermic and release isolated H atoms, which involves Al + 3H(2)O -> Al(OH)(3) + 3H and 3Al + 2H(2)O -> 2AlO + AlH3 + H. Afterwards, the reactions release a large amount of energy and generate H-2 molecules in the later period, in accordance with the equations of 2AlO + H2O -> Al2O3 + H-2, Al(OH)(3) + AlH3 -> Al2O3 + 3H(2) and 2AlH(3) + 3H(2)O -> Al2O3 + 6H(2). The initial pathways are in agreement with early DFT investigations. The diffusion coefficients of the different atoms show that the replacement of H2O by D2O reduces the diffusion rate of all the atoms (5%) in the system. The KIE is confirmed, and the results agree with experiments. In addition, the simulations were performed under different maximum temperatures. Results show that the solid residues become more disperse in space as the temperature increase. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Al and water Molecular dynamics ReaxFF Kinetic isotopic effect AlH3 generation Diffusion coefficient

SCI ; EI

英语

通讯

Postgraduate Research & Practice Innovation Program of Jiangsu Province[KYCX18_0444]

Chemistry ; Electrochemistry ; Energy & Fuels

Chemistry, Physical ; Electrochemistry ; Energy & Fuels

WOS:000478711300002

PERGAMON-ELSEVIER SCIENCE LTD

20192507079497

Alumina ; Aluminum ; Aluminum hydroxide ; Aluminum oxide ; Aluminum powder metallurgy ; Atoms ; Carrier mobility ; Diffusion ; Isotopes ; Kinetics ; Reaction intermediates ; Reaction rates

Aluminum:541.1 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Classical Physics; Quantum Theory; Relativity:931 ; Atomic and Molecular Physics:931.3

ENGINEERING

Web of Science

1.Nanjing Univ Sci & Technol, Sch Chem Engn, Nanjing 210094, Jiangsu, Peoples R China
2.Xian Modern Chem Res Inst, Lab Sci & Technol Combust & Explos, Xian 710065, Shaanxi, Peoples R China
3.Southern Univ Sci & Technol, Acad Adv Interdisciplinary Studies, Shenzhen 518055, Peoples R China

Dong, Rui-Kang,Mei, Zheng,Xu, Si-Yu,et al. Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2019,44(36):19474-19483.

Dong, Rui-Kang,Mei, Zheng,Xu, Si-Yu,Zhao, Feng-Qi,Ju, Xue-Hai,&Ye, Cai-Chao.(2019).Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,44(36),19474-19483.

Dong, Rui-Kang,et al."Molecular dynamics simulation on reaction and kinetics isotope effect of nano-aluminum and water".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 44.36(2019):19474-19483.