International Journal of Hydrogen Energy, ( ISI ), Volume (44), No (3), Year (2019-3) , Pages (8325-8340)

Title : ( Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach )

Authors: Sayyed Jalil Mahdizadeh , Elaheh Kafshdare Goharshadi ,

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Abstract

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 calculations and grand canonical Monte Carlo -GCMC- simulation. According to the results, the volumetric HSC of 8-g-C3N4 and 8-Pd@g-C3N4 can reach to DOE target of 30 gH2/L at 177 K, 5.7 MPa, and 177 K, 4.0 MPa, respectively. The gravimetric HSC of 10-g-C3N4 and 12-Pd@gC3N4 meet the DOE target of 4.5 wt% at 150 K, 3.5 MPa, and 125 K, 4.0 MPa, respectively. The incorporation of Pd atoms enhances the delivery volumetric HSC of 6-, 8-, 10-, and 12-gC3N4 by 49, 55, 129, and 146%, respectively at 177 K and 0.5 MPa. On the other hand, the incorporation of Pd atoms has a negative effect on the delivery gravimetric HSC of 6- and 8-g-C3N4 and positive effect for 10- and 12-g-C3N4. The estimated isostric heat, Qst, of adsorption is 5.5e8.5 kJ/mol. The maximum value of Qst for both nanoadsorbents belong to those with d ¼ 8 A. The structure of adsorbates and possibility of multilayer adsorption occurrence were also investigated using pair correlation functions and density profiles.

Keywords

Hydrogen storage; Graphitic carbon nitride; Palladium; DFT calculation; GCMC simulation
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@article{paperid:1073537,
author = {Mahdizadeh, Sayyed Jalil and Kafshdare Goharshadi, Elaheh},
title = {Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach},
journal = {International Journal of Hydrogen Energy},
year = {2019},
volume = {44},
number = {3},
month = {March},
issn = {0360-3199},
pages = {8325--8340},
numpages = {15},
keywords = {Hydrogen storage; Graphitic carbon nitride; Palladium; DFT calculation; GCMC simulation},
}

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%0 Journal Article
%T Hydrogen storage on graphitic carbon nitride and its palladium nanocomposites: A multiscale computational approach
%A Mahdizadeh, Sayyed Jalil
%A Kafshdare Goharshadi, Elaheh
%J International Journal of Hydrogen Energy
%@ 0360-3199
%D 2019

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