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RISN-Ethylcarbazole Doped in Fullerene Nano-cage as a New Hydrogen Carrier
Here, we have performed first principle calculations at the B3LYP/6-311++G(d,p) level. The mechanism of hydrogen storage on NEC@fullerene (NEC@C60) have been examined via six separated steps. Based on the calculations, it is confirmed that third...
Effects of reducing temperatures on the hydrogen storage capacity of double walled carbon nanotubes with Pd loading
Study on the stability of Si, Ge, Fe and Co in the interior surface of a metallic carbon nanotube for hydrogen storage
In this article, we have performed calculations for studying the stability of carbon group elements, such as Si and Ge, and also magnetic elements, like Fe and Co, via first principle investigations. We found that Si and ...
Data communications program
N–ethylcarbazole-Doped Fullerene as a Potential Candidate for Hydrogen Storage, Kinetics Approach
Due to the suitable possibility of the hydrogen storage applications in the liquid organic hydrogen carriers (LOHCs), a systematic analysis of the chemisorption pathway of hydrogen on N–ethylcarbazole doped fullerene (NEC@C60) is given...
Low-index surface investigation of KAlH4: Theoretical attempt to study the surface effect on the hydrogen storage properties
Different preparations of complex hydrides lead to different hydrogen uptake and release.
Besides, Potassium Aluminum hydride is a structure with different re/dehydrogenation
properties than the rest of ...
Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach
Hydrogen storage capacity -HSC- of multilayer graphitic carbon nitride, d-g-C3N4 -d is
interlayer spacing-, and its palladium nanocomposite, d-Pd@g-C3N4, were investigated
using multiscale computational techniques including quantum mechanics...
Computational Study on the Mechanism of N-Ethylcarbazole Hydrogenation
Hydrogenation kinetics and mechanism of NEC was studied. The hydrogenation is performed
step by step and the third hydrogenation stage is rate-determining step. Moreover, some
analysis on the obtained TSs and ...
Density Functional Studies on Crystal Structure of Potassium Alanates as a candidate for Hydrogen storage
Potassium alanate has been one of the goal candidates for hydrogen storage during past decades. In this report, we used Density Functional Theory to reproduce the structural parameters for experimentally known KAlH4 within the accuracy of 0...