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Selection of material
Structural design
Evaluation of
binding energy
If it has
the 0.2 - Yes
0.4 eV/H2 Finalize the
molecule material
energy
No
Dope with metal
adatoms
MATERIAL SELECTION
Materials Outcome Year Reference
Physisorption energy of H2 on graphitic platelets and polycyclic T. Heine, L. Zhechkov and G. Seifert, Physical
Graphitic platelets aromatic hydrocarbons estimated to be 3.5 kJ mol-1 and 7.2 kJ mol- 2004 Chemistry Chemical Physics, 2004, 6, 980-
1 , both of attractive nature 984.
Transition-metal atoms can bind on the inner as well as outer 2008 E. Durgun, S. Ciraci and T. Yildirim, Physical
C linear chain, graphene and NTs surface of NTs and also on both sides of graphene Review B, 2008, 77, 085405.
By design the material has tunable pore sizes and surface areas, if G. K. Dimitrakakis, E. Tylianakis and G. E.
3-D carbon nanostructure doped with lithium cations, material’s storage can reach ~ 41 g H2L - 2008 Froudakis, Nano Letters, 2008, 8, 3166-
1 under ambient conditions 3170.
Each Ti can bind multiple H2 , the desired binding energies (14-41 kJ L. Wang, K. Lee, Y.-Y. Sun, M. Lucking, Z.
Ti on graphene oxide mol-1 of H2 ). Theoretical gravimetric and volumetric densities are 2009 Chen, J. J. Zhao and S. B. Zhang, ACS Nano,
estimated as 4.9 wt % and 64 g L -1 2009, 3, 2995-3000.
Interaction of H2 with the alkoxide material can be increased to 3.7 kcal mol-1 E. Tylianakis, G. M. Psofogiannakis and G. E. Froudakis, The
Alkoxide OLi group , gravimetric and volumetric targets can be met at low hydrogen pressures 2009
and 77 K Journal of Physical Chemistry Letters, 2010, 1, 2459-2464.
At 10 bar, hydrogen absorption capacities of 1.2 wt.% @ 77 K and 0.1 wt.% at G. Srinivas, Y. Zhu, R. Piner, N. Skipper, M. Ellerby and R. Ruoff,
Graphene like nanosheets 2010
298 K Carbon, 2010, 48, 630-635
Li coated boron-doped graphene has p-p hybridization that increases the
Li on boron doped graphene# binding energy to about 0.13 eV per H2 such that four polarizedH2molecules 2010 C.-S. Liu and Z. Zeng, Applied Physics Letters, 2010, 96,
123101
are attached to a Li atom
Li-doped porous graphene Gravimetric capacity of 12 wt.% is estimated. 2010 A. Du, Z. Zhu and S. C. Smith, Journal of the American
Chemical Society, 2010, 132, 2876-2877.
MATERIAL SELECTION
Ca on graphene based nano Ca atoms adsorb on zigzag edges of graphene, binding energy of -0.2 eV per H2 and H. Lee, J. Ihm, M. L. Cohen and S. G. Louie,
structure gravimetric density of 5 wt.% is estimated 2010 Nano Letters, 2010, 10, 793-798.
Ca atoms on graphene form clusters and doping graphene with B avoids the clustering
problem of Ca atoms. Average binding energy is about -0.4 eV per H2 . Theoretical E. Beheshti, A. Nojeh and P. Servati, Carbon,
Ca decorated B-doped graphene
gravimetric density of 8.38 wt.% for double-sided Ca-decorated graphene doped with 12 at 2011 2011, 49, 1561-1567.
% of B atoms has been estimated
Corrugations and curvature of graphene can be used to influence the binding energy by
V. Tozzini and V. Pellegrini, The Journal of
Graphene about 2 eV. Reversible storage of hydrogen possible by changing the curvature of graphene 2011
Physical Chemistry C, 2011, 115, 25523-25528
sheets at ambient conditions. Gravimetric capacities of up to 8 wt.% were estimated.
Lithium amidoboran e (LiAB) and -O and –OH groups help in combination of GO and LiAB as GO3 -LiAB, which exhibits better 2013 F. Li, J. Gao, J. Zhang, F. Xu, J. Zhao and L. Sun,
Journal of Materials Chemistry A, 2013, 1,
GO dehydrogentation properties
8016-8022.
MATERIAL SELECTION
Improved H-storage (6.2 wt.% at 290 °C and 15 bar), lower A. Bhatnagar, S. K. Pandey, A. K.
desorption temperature of 262 °C, which is about 160 °C Vishwakarma, S. Singh, V. Shukla, P. K.
MgH2catalyz ed by Fe3O4@graphene
lower than pristine MgH2 . Formation of Mg1-xFexO Soni, M. A. Shaz and O. N. Srivastava,
sheets
penetrates MgO layer providing H-diffusion pathways 2016 Journal of Materials Chemistry A, 2016, 4,
resulting in better kinetics 14761-14772
SOFTWARE PURPOSE
VESTA To convert vesta files into vasp format
jedit To convert .vasp .xyz formats
CHEMCRAFT To add H2 molecules to the structure
VASP To calculate the binding energy of the structure using
DFT techniques
H2 (alone) -6.7702079
-634.289
C2N(alone) -627.51857
RESULTS
(Hydrogen is placed at different locations and the binding energy of the entire structure is evaluated)
From the above table, it is clear that the binding energy that is available is not sufficient enough to hold the
hydrogen together with the C2N sheet.
So it is needed to be doped with a metal adatom to enhance the adsorption property of the material.
Generally, alkaline metals, alkaline earth metals or transition metals are used for doping.
By doping alkaline metals the weight of the material is reduced by since it has only one S-orbital vacant, so only
one hydrogen is accommodated.
By doping transition elements, though the weight is increased, due to the presence of d-electrons the affinity of
hydrogen is drastically increased.
So the metal that is used to functionalize the C2N monolayer is Titanium (Ti).
RESULTS
( For various number of Titanium (Ti) atoms in C2N molecules)
Fig 3: C2N doped with 1 Ti Fig 4: C2N doped with 2 Ti Fig 5: C2N doped with 3 Ti
Fig 6: C2N doped with 4 Ti Fig 7: C2N doped with 5 Ti Fig 8: C2N doped with 6 Ti
FUTURE WORKS:
Evaluation of binding energy of each structural configuration.
[8] E. Durgun, S. Ciraci and T. Yildirim, Physical Review B, 2008, 77, 085405.
[9] C. Ataca, E. Aktürk, S. Ciraci and H. Ustunel, Applied Physics Letters, 2008, 93, 043123.
[11] L. Wang, K. Lee, Y.-Y. Sun, M. Lucking, Z. Chen, J. J. Zhao and S. B. Zhang, ACS Nano, 2009,
3, 2995-3000.
[12] C. Ataca, E. Aktürk and S. Ciraci, Physical Review B, 2009, 79, 041406
[13] G. Kim and S.-H. Jhi, The Journal of Physical Chemistry C, 2009, 113, 20499-20503
[14] E. Tylianakis, G. M. Psofogiannakis and G. E. Froudakis, The Journal of Physical
Chemistry Letters, 2010, 1, 2459-2464.
[15] G. Srinivas, Y. Zhu, R. Piner, N. Skipper, M. Ellerby and R. Ruoff, Carbon, 2010, 48,
630-635
[16] C.-S. Liu and Z. Zeng, Applied Physics Letters, 2010, 96, 123101
[17] M. Zhou, Y. Lu, C. Zhang and Y. P. Feng, Applied Physics Letters, 2010, 97, 103109.
[20] A. Du, Z. Zhu and S. C. Smith, Journal of the American Chemical Society, 2010, 132,
2876-2877.
[21] H. Lee, J. Ihm, M. L. Cohen and S. G. Louie, Nano Letters, 2010, 10, 793-798.
[22] C. Huang, N.-W. Pu, C.-A. Wang, J.-C. Huang, Y. Sung and M.-D. Ger, Separation and
Purification Technology, 2011, 82, 210-215.
[23] S. Chu, L. Hu, X. Hu, M. Yang and J. Deng, International Journal of Hydrogen Energy, 2011,
36, 12324-12328.
[24] Y. Wang, C. X. Guo, X. Wang, C. Guan, H. Yang, K. Wang and C. M. Li, Energy &
Environmental Science, 2011, 4, 195-200.
[26] V. Tozzini and V. Pellegrini, The Journal of Physical Chemistry C, 2011, 115, 25523-25528
C.-D. Wu, T.-H. Fang and J.-Y. Lo, International Journal of Hydrogen Energy, 2012, 37, 14211-
14216
[27] F. Li, J. Gao, J. Zhang, F. Xu, J. Zhao and L. Sun, Journal of Materials Chemistry A, 2013, 1,
8016-8022.
[28] E. S. Cho, A. M. Ruminski, S. Aloni, Y.-S. Liu, J. Guo and J. J. Urban, Nature Communications,
2016, 7, 10804.
[29] S. Wu, K. Fan, M. Wu and G. Yin, Eur. Phys. J. Appl. Phys., 2016, 75, 10402.
[31] O. Faye, J. A. Szpunar, B. Szpunar and A. C. Beye, Applied Surface Science, 2017, 392, 362-
374
Thank you
Aerospace applications of hydrogen storage:
Characteristics:
• High energy density element
• Energy density of hydrogen is around 120 MJ/kg
• Energy density is double that of most conventional fuels
I. Space shuttle
II. One component of the electrical power system.
III. The three fuel cell power plants are individually coupled to the reactant
(hydrogen and oxygen) distribution subsystem, the heat rejection
subsystem, the potable water storage subsystem, and the electrical
power distribution and control subsystem.
IV. The fuel cell power plants generate heat and water as by-products of
electrical power generation.
V. The excess heat is directed to fuel cell heat exchangers, where the excess
heat is rejected to Freon coolant loops. The water is directed to the
potable water storage subsystem.