TY - JOUR
T1 - Porphyrin-based porous sheet
T2 - Optoelectronic properties and hydrogen storage
AU - Zhu, Guizhi
AU - Sun, Qiang
AU - Kawazoe, Yoshiyuki
AU - Jena, Puru
N1 - Funding Information:
This work is partially supported by grants from the National Natural Science Foundation of China ( NSFC-21173007 and 11274023 ), and from the National Grand Fundamental Research 973 Program of China ( 2012CB921404 ). PJ acknowledges the support of the Department of Energy, Office of Basis Energy Sciences, Division of Materials Sciences and Engineering under Award # DE-FG02-96ER45579 .
Publisher Copyright:
© 2015 Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
PY - 2015/3/9
Y1 - 2015/3/9
N2 - The exploration of two-dimensional (2D) sheets beyond graphene has been gaining increasing interest. In this work, using first-principles calculations combined with grand canonical Monte Carlo (GCMC) simulations we systematically study the stability, electronic structure, optical absorbance and hydrogen adsorption of porphyrin (Por)-based nanosheets. We find these sheets to be thermally and mechanically stable. In addition, their electronic structure can be tuned from semiconducting to metallic by doping different metal atoms, and the sheets can absorb near infrared (NIR) light. We also calculate the hydrogen storage capacities of the MPor (M = Mg, Ca, Sc) at 298 K and 100 bar pressure and find that the hydrogen gravimetric density of ScPor nanosheet can reach 6.71 wt% which represents an enhancement of 45% as compared to the Sc-phthalocyanine sheet. The present study provides new insight into 2D organic nanostructures with potential applications.
AB - The exploration of two-dimensional (2D) sheets beyond graphene has been gaining increasing interest. In this work, using first-principles calculations combined with grand canonical Monte Carlo (GCMC) simulations we systematically study the stability, electronic structure, optical absorbance and hydrogen adsorption of porphyrin (Por)-based nanosheets. We find these sheets to be thermally and mechanically stable. In addition, their electronic structure can be tuned from semiconducting to metallic by doping different metal atoms, and the sheets can absorb near infrared (NIR) light. We also calculate the hydrogen storage capacities of the MPor (M = Mg, Ca, Sc) at 298 K and 100 bar pressure and find that the hydrogen gravimetric density of ScPor nanosheet can reach 6.71 wt% which represents an enhancement of 45% as compared to the Sc-phthalocyanine sheet. The present study provides new insight into 2D organic nanostructures with potential applications.
KW - Carlo
KW - DFT
KW - Hydrogen storage
KW - Monte
KW - Porphyrin
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U2 - 10.1016/j.ijhydene.2015.01.069
DO - 10.1016/j.ijhydene.2015.01.069
M3 - Article
AN - SCOPUS:84925235746
SN - 0360-3199
VL - 40
SP - 3689
EP - 3696
JO - International Journal of Hydrogen Energy
JF - International Journal of Hydrogen Energy
IS - 9
ER -
