Density functional theory investigation of structure, stability, and glycerol/hydrogen adsorption on Cu, CuZn , and CuZnO clusters

2020 ◽  
Vol 120 (14) ◽  
Author(s):  
Ram Singh ◽  
Prakash Biswas ◽  
Prateek K. Jha
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Structure Stability ◽  
Functional Theory ◽  
Zno Clusters

scholarly journals Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6831
Author(s):  
Tianming Li ◽  
Junyu Fan ◽  
Zhuoran Wang ◽  
Hanhan Qi ◽  
Yan Su ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Uniaxial Compression ◽  
Density Functional ◽  
Structural Parameters ◽  
Energetic Material ◽  
Structure Stability ◽  
Vibrational Properties ◽  
Detailed Knowledge ◽  
Functional Theory

The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions.

scholarly journals Study of Hydrogen Adsorption on Pt and Pt-Based Bimetallic Surfaces by Density Functional Theory

2013 ◽  
Vol 29 (09) ◽  
pp. 1900-1906 ◽  
Author(s):  
GAO Zi-Feng ◽  
◽  
CHEN Hao ◽  
QI Sui-Tao ◽  
YI Chun-Hai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory ◽  
Bimetallic Surfaces

Density functional theory-based investigation of hydrogen adsorption on zinc oxide (101¯0) surface: Revisited

2021 ◽  
Vol 703 ◽  
pp. 121726
Author(s):  
Manuel M. Balmeo ◽  
John Symon C. Dizon ◽  
Melvin John F. Empizo ◽  
Erick John Carlo D. Solibet ◽  
Verdad C. Agulto ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Functional Theory
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