Mechanistic Insights into the Reaction between Mg and TiCl <sub>4</sub> from First-Principles Molecular Dynamics Simulations

Authors

D M Li
Fuxing Zhu (ORCID: https://orcid.org/0000-0002-2147-1210)
Li Li (ORCID: https://orcid.org/0009-0003-4636-9487)
Kaihua Li (ORCID: https://orcid.org/0000-0002-0778-0527)
Zhuo Sheng
Xiumin Chen
Qi Yin
Jie Zhou
Rong Yu

Institutions

Kunming University of Science and Technology (CN)
Sichuan University (CN)
Jiangsu Yonggang Group (China) (CN)
Titanium Metals Corporation (United Kingdom) (GB)

Publication Details

Journal: The Journal of Physical Chemistry A
Published: 2026-05-01
DOI: https://doi.org/10.1021/acs.jpca.6c02322
Primary Topic: Hydrogen Storage and Materials
Type: article
Field-Weighted Citation Impact: 0.00

Funders

National Natural Science Foundation of China
Department of Science and Technology of Sichuan Province

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article

Mechanistic Insights into the Reaction between Mg and TiCl ₄ from First-Principles Molecular Dynamics Simulations

D M Li, Fuxing Zhu, Li Li, Kaihua Li et al.

May 1, 2026

The Journal of Physical Chemistry A

Hydrogen Storage and Materials

article

Mechanistic Insights into the Reaction between Mg and TiCl ₄ from First-Principles Molecular Dynamics Simulations

D M Li, Fuxing Zhu, Li Li, Kaihua Li, Zhuo Sheng, Xiumin Chen, Qi Yin, Jie Zhou, Rong Yu

May 1, 2026article en

Abstract

No abstract available for this paper.

The Journal of Physical Chemistry A

Kunming University of Science and Technology (CN), Sichuan University (CN), Jiangsu Yonggang Group (China) (CN), Titanium Metals Corporation (United Kingdom) (GB)

National Natural Science Foundation of China, Department of Science and Technology of Sichuan Province

Openalex Percentile: Top 15%

Hydrogen Storage and Materials

DOI Source OpenAlex

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