Related Experiment Video
Updated: Dec 14, 2025
Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
First-principles investigation of LaMg2Ni and its hydrides
Weiqing Jiang1, Yujie Chen2, Xiaohua Mo3
1School of Physical Science & Technology, Guangxi Key Laboratory for Electrochemical Energy Materials, Guangxi University, Nanning, 530004, China. wqjiang@gxu.edu.cn.
Abstract:
Using first-principles density functional theory calculations, the electronic structures of LaMg2Ni and its hydrides LaMg2NiH4.5 (intermediate phase) and LaMg2NiH7 (fully hydrogenated phase), as well as the H adsorption on LaMg2Ni (100) surface were investigated. For comparision, the atomic bonding characteristics of Co- and Pd-doped LaMg2Ni, LaMg2NiH4.5 and LaMg2NiH7 compounds were also studied. Our aim is to provide new insights into the hydrogenation of LaMg2Ni. The results show that the metallic intermediate hydride LaMg2NiH4.5 with Ni-H covalent bonds may act as the precursor state from the host compound LaMg2Ni to the full hydride LaMg2NiH7. Upon LaMg2Ni hydrogenation, the suppression of Mg-Ni and Ni-H interactions as well as the formation of La-H bonds favors for LaMg2Ni-H formation.
More Related Videos
Related Concept Videos
00:55Nitriles to Amines: LiAlH4 Reduction
As shown below, the mechanism involves three steps. Firstly, the hydride ion acting as a nucleophile attacks the nitrile carbon to form an anion. In the second step, a second equivalent of the hydride ion attacks the anion to...
01:20Amides to Amines: LiAlH4 Reduction
Amide reduction requires two equivalents of the reducing agent, acting as a source of hydride ions. As shown in the figure, the reaction is initiated with a nucleophilic attack by the hydride ion at the carbonyl carbon to form a tetrahedral intermediate.
01:19Acid Halides to Alcohols: LiAlH4 Reduction
The mechanism proceeds in three steps. First, the nucleophilic hydride ion attacks the carbonyl carbon of the acid halide to form a tetrahedral intermediate. Next, the carbonyl group is re-formed, and the halide ion departs as a leaving group, generating an aldehyde. A second nucleophilic attack by the hydride yields an alkoxide ion, which, upon protonation, gives a primary alcohol as...
03:51Molecular Orbital Theory II
02:23Alcohols from Carbonyl Compounds: Reduction
Catalytic hydrogenation is similar to the reduction of an alkene or alkyne by adding H2 across the pi bond in the presence of transition metal catalysts like Raney Ni, Pd–C, Pt, or Ru. Aldehydes and ketones can be reduced by this method, often under mild to moderate heat (25–100°C) and...