First-principles investigation of hydrogen storage capacity of Y-decorated porous graphene

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C5H5)2TM2(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H2 for Cp2Ti2, 0.802eV/H2 for Cp2Zn2, 0.422eV/H2 for Cp2Cu2 and 0.182eV/H2 for Cp2Ni2 respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp2Ti2, 6.2wt% for Cp2Zn2, 6.3wt% for Cp2Cu2 and 6.5wt% for Cp2Ni2 respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

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Hydrogen storage capacity on Li-decorated covalent organic framework-1: A first-principles study

Materials Research Express ◽

10.1088/2053-1591/ab7fe0 ◽

2020 ◽

Vol 7 (3) ◽

pp. 035506 ◽

Cited By ~ 3

Author(s):

Hui Zhao ◽

Yurou Guan ◽

Hailong Guo ◽

Renjun Du ◽

Cuixia Yan

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Storage Capacity ◽

Hydrogen Storage Capacity ◽

Covalent Organic Framework ◽

First Principles Study ◽

Organic Framework

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First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene

Journal of Molecular Modeling ◽

10.1007/s00894-014-2230-8 ◽

2014 ◽

Vol 20 (5) ◽

Cited By ~ 11

Author(s):

Azadeh Khosravi ◽

Abdolhosein Fereidoon ◽

Morteza Ghorbanzadeh Ahangari ◽

Masoud Darvish Ganji ◽

Seyede Negar Emami

Keyword(s):

Hydrogen Storage ◽

First Principles ◽

Storage Capacity ◽

Hydrogen Storage Capacity

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Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

Molecules ◽

10.3390/molecules24132382 ◽

2019 ◽

Vol 24 (13) ◽

pp. 2382 ◽

Cited By ~ 5

Author(s):

Jing Wang ◽

Yuhong Chen ◽

Lihua Yuan ◽

Meiling Zhang ◽

Cairong Zhang

Keyword(s):

Hydrogen Storage ◽

Adsorption Energy ◽

Density Functional ◽

Storage Capacity ◽

Critical Role ◽

Orbital Interaction ◽

Hydrogen Storage Capacity ◽

H2 Adsorption ◽

Porous Graphene ◽

Boron Carbon

The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was −4.004 eV. Meanwhile, five H2 molecules could be adsorbed around a Sc atom with the average adsorption energy of −0.515 eV/H2. Analyzing the density of states (DOS) and the charge population of the system, the adsorption of H2 molecules in Sc-B/PG system is mainly attributed to an orbital interaction between H and Sc atoms. For the H2 adsorption, the Coulomb attraction between H2 molecules (negatively charged) and Sc atoms (positively charged) also played a critical role. The largest hydrogen storage capacity structure was two Sc atoms located at two sides of the boron-carbon hexagon center in the Sc-B/PG system. Notably, the theoretical hydrogen storage capacity was 9.13 wt.% with an average adsorption energy of −0.225 eV/H2. B doped PG prevents the Sc atom aggregating and improves the hydrogen storage effectively because it can increase the adsorption energy of the Sc atom and H2 molecule.

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