Hydrogen storage capacity on Ti-decorated porous graphene: First-principles investigation

2018 ◽  
Vol 434 ◽  
pp. 843-849 ◽  
Author(s):  
Lihua Yuan ◽  
Long Kang ◽  
Yuhong Chen ◽  
Daobin Wang ◽  
Jijun Gong ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Porous Graphene

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

2017 ◽  
Vol 399 ◽  
pp. 463-468 ◽  
Author(s):  
Lihua Yuan ◽  
Yuhong Chen ◽  
Long Kang ◽  
Cairong Zhang ◽  
Daobin Wang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Porous Graphene

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

2013 ◽  
Vol 677 ◽  
pp. 149-152
Author(s):  
Bo An ◽  
Hai Yan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Ambient Conditions ◽  
Hydrogen Storage Capacity ◽  
Hydrogen Molecules ◽  
Sandwich Type

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.

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

2014 ◽  
Vol 20 (5) ◽  
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

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

Molecules ◽  
2019 ◽  
Vol 24 (13) ◽  
pp. 2382 ◽  
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.

scholarly journals Hydrogen storage capacity of alkali metal atoms decorated porous graphene

2020 ◽  
Vol 69 (6) ◽  
pp. 068802
Author(s):  
Li-Hua Yuan ◽  
Ji-Jun Gong ◽  
Dao-Bin Wang ◽  
Cai-Rong Zhang ◽  
Mei-Ling Zhang ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Hydrogen Storage ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Porous Graphene ◽  
Metal Atoms

Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction

2012 ◽  
Vol 112 (8) ◽  
pp. 084305 ◽  
Author(s):  
Hongyu Zhang ◽  
Mingwen Zhao ◽  
Hongxia Bu ◽  
Xiujie He ◽  
Meng Zhang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
High Hydrogen
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