materials for hydrogen storage: ab-initio molecular ... · catania, 11.2.09 massimo celino enea,...
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![Page 1: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/1.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
M. Celino and S. Giusepponi
Materials for hydrogen storage:ab-initio Molecular Dynamics study in the ENEA-GRID environment
ENEAItalian Agency for New Technologies, Energy and EnvironmentPhysical Technologies and New Materials DepartmentCasaccia Research CentreRome, Italy
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Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
• It can store significant quantities of hydrogen (7.7 wt% of hydrogen)
• Low cost of production• High abundance
Introduction: MgH2
• Too high temperature of decomposition • Slow decomposition kinetics
BUT
![Page 3: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/3.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Improvements comes from:
Introduction: MgH2
Adding small amounts of catalytic metals
High energy ball milling• High density of crystal
defects• Fine dispersion of
second phase particles
![Page 4: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/4.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Now the problem is to control at the atomic level the phase transformation of the milled samples
Experimental results
![Page 5: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/5.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
It is possible to perform SEM observation at high spatial resolution of the phasesdistribution in partially decomposed Mg-MgH2 containing heavier catalyzing particles
Mg/MgH2 Fe (10%)10h milledMg/MgH2 10h milled
Mg
MgH2
Fe
Experimental results
The addition of Fe particles induces a nucleation process diffused in the material giving raise to a strongly interconnected microstructure
Thanks to A. Montone, ENEA
![Page 6: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/6.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Molecular Dynamics Simulations
{ }( )iii xV
dtdxm −∇=2
2
N atoms3N degrees of freedom
New atomic positions
output
input
Distances among the atoms
t=1,Tmax
Forces among all the atoms
Compute physical quantities
Data storage
![Page 7: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/7.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
0
100
200
300
400
0 10 20 30 40 50 60 70
0
20
40
60
80
100
120
0 50 100 150 200 250 300
IBM SP5
CRESCO
Mesh: 72x576x180
Time Speedup
Processing Elements
Processing Elements
CPMD: code performance
![Page 8: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/8.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
CPMD: code performance
0
100
200
300
400
500
0 200 400 600 800 1000
Rotate system:
mesh 576 on x axisSpeedup
Processing elements
IBM SP5: ~ 8 sec - 64 PE
CRESCO: ~ 8 sec – 150 PE ~ 3 sec – 576 PE
![Page 9: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/9.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Hydrogen desorption: the MgH2-Mg interface
Starting configuration
Mg surface
MgH2surface
InterfaceLx= 6.21 Å
Ly= 50.30 Å
Lz= 15.10 Å
MgH2:60 Mg atoms + 120 H atoms
IdrogenoMagnesio
Mg: 72 atoms
![Page 10: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/10.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Molecular dynamics at T= 700 K
Starting configuration
T= 700 K
![Page 11: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/11.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Molecular dynamics (NVT ensemble)
Starting configuration
T= 700 K
T= 800 K
T= 900 K
![Page 12: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/12.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Starting configuration with a Fe atom near the interface:
• Increase of Hydrogen mobility • Lower desorption temperature
Fe
Mg-MgH2 interface : Fe
T= 500 K
Fe in POS 1
![Page 13: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/13.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Fe in POS 2
Fe in POS 3
Mg-MgH2 interface : Fe
![Page 14: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/14.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
T= 500 K
Fe in POS 1
Fe in POS 2
Fe in POS 3
Mg-MgH2 interface : Fe
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Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
T= 400 KFe in POS 1
Fe in POS 2
Fe in POS 3
Mg-MgH2 interface : Fe
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Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
T= 400 K POS 2
Mg-MgH2 interface : Fe
Fe atom: first and second shellof Mg coordination
![Page 17: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/17.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
T= 400 K
POS 3
Mg-MgH2 interface : Fe
![Page 18: Materials for hydrogen storage: ab-initio Molecular ... · Catania, 11.2.09 Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi Materiali C. R. Casaccia, Rome, Italy celino@casaccia.enea.it](https://reader034.vdocuments.mx/reader034/viewer/2022052612/5f0f42de7e708231d4434886/html5/thumbnails/18.jpg)
Progetto CRESCOCatania, 11.2.09
Massimo Celino ENEA, Dipartimento Tecnologie Fisiche e Nuovi MaterialiC. R. Casaccia, Rome, [email protected]
Conclusions
• It is possible to characterize experimentally and numerically the hydrogen desorption from MgH2
• The addition of catalyzing particles induces a nucleation process diffused in the material giving raise to a strongly interconnected microstructure
• The interplay of interfaces and catalyzing particles lowers Hydrogen desorption temperature: Fe atoms induce a depression region able to lower the bonding between H and Mg