Theoretical study on the reaction between NH3 and MgH2
Creators
- 1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matter Physics, College of Physics Science and Technology, Yili Normal University, Yining (China)
Description
The reaction mechanism between NH3 and MgH2 has been investigated by a B3LYP method of density functional theory, and the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311G(d, p) level. Vibration analysis and intrinsic reaction coordinates (IRC) calculation at the same level have been applied to validate the connection of the stationary points. The results indicate that the reaction between NH3 and MgH2 has two single-channel hydrogen substitution reactions, the reaction products are Mg(NH2)2 and H2. The two released hydrogen atoms in H2 come from NH3 and MgH2, respectively. The sticking point of the dehydrogenation is overcome to break the bond of N-H. (authors)
Additional details
Publishing Information
- Journal Title
- Journal of Atomic and Molecular Physics
- Journal Volume
- 33
- Journal Issue
- 5
- Journal Page Range
- p. 801-806
- ISSN
- 1000-0364
INIS
- Country of Publication
- China
- Country of Input or Organization
- China
- INIS RN
- 50020978
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- AMMONIA; ATOMS; DEHYDROGENATION; DENSITY FUNCTIONAL METHOD; GEOMETRY; HARMONICS; HYDROGEN; MAGNESIUM HYDRIDES; NITROGEN HYDRIDES; REACTION KINETICS
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CHEMICAL REACTIONS; ELEMENTS; HYDRIDES; HYDROGEN COMPOUNDS; KINETICS; MAGNESIUM COMPOUNDS; MATHEMATICS; NITROGEN COMPOUNDS; NITROGEN HYDRIDES; NONMETALS; OSCILLATIONS; VARIATIONAL METHODS
Optional Information
- Notes
- 4 figs., 1 tab., 18 refs.; http://dx.doi.org/103969/j.issn.1000-0364.2016.10.008