Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering
Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thick...
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| Autor*in: |
Liang, J.J. [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2005 |
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| Schlagwörter: |
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| Systematik: |
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| Anmerkung: |
© Springer-Verlag 2003 |
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| Übergeordnetes Werk: |
Enthalten in: Applied physics. A, Materials science & processing - Springer Berlin Heidelberg, 1981, 80(2005), 1 vom: 01. Jan., Seite 173-178 |
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| Übergeordnetes Werk: |
volume:80 ; year:2005 ; number:1 ; day:01 ; month:01 ; pages:173-178 |
| Links: |
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| DOI / URN: |
10.1007/s00339-003-2382-3 |
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| Katalog-ID: |
OLC2074168845 |
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| 520 | |a Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. | ||
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| 650 | 4 | |a Film Thickness | |
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10.1007/s00339-003-2382-3 doi (DE-627)OLC2074168845 (DE-He213)s00339-003-2382-3-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Liang, J.J. verfasserin aut Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2003 Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. Hydrogen Thin Film Magnesium Enthalpy Film Thickness Enthalten in Applied physics. A, Materials science & processing Springer Berlin Heidelberg, 1981 80(2005), 1 vom: 01. Jan., Seite 173-178 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:80 year:2005 number:1 day:01 month:01 pages:173-178 https://doi.org/10.1007/s00339-003-2382-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 80 2005 1 01 01 173-178 |
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10.1007/s00339-003-2382-3 doi (DE-627)OLC2074168845 (DE-He213)s00339-003-2382-3-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Liang, J.J. verfasserin aut Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2003 Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. Hydrogen Thin Film Magnesium Enthalpy Film Thickness Enthalten in Applied physics. A, Materials science & processing Springer Berlin Heidelberg, 1981 80(2005), 1 vom: 01. Jan., Seite 173-178 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:80 year:2005 number:1 day:01 month:01 pages:173-178 https://doi.org/10.1007/s00339-003-2382-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 80 2005 1 01 01 173-178 |
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10.1007/s00339-003-2382-3 doi (DE-627)OLC2074168845 (DE-He213)s00339-003-2382-3-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Liang, J.J. verfasserin aut Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2003 Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. Hydrogen Thin Film Magnesium Enthalpy Film Thickness Enthalten in Applied physics. A, Materials science & processing Springer Berlin Heidelberg, 1981 80(2005), 1 vom: 01. Jan., Seite 173-178 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:80 year:2005 number:1 day:01 month:01 pages:173-178 https://doi.org/10.1007/s00339-003-2382-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 80 2005 1 01 01 173-178 |
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10.1007/s00339-003-2382-3 doi (DE-627)OLC2074168845 (DE-He213)s00339-003-2382-3-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Liang, J.J. verfasserin aut Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2003 Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. Hydrogen Thin Film Magnesium Enthalpy Film Thickness Enthalten in Applied physics. A, Materials science & processing Springer Berlin Heidelberg, 1981 80(2005), 1 vom: 01. Jan., Seite 173-178 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:80 year:2005 number:1 day:01 month:01 pages:173-178 https://doi.org/10.1007/s00339-003-2382-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 80 2005 1 01 01 173-178 |
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10.1007/s00339-003-2382-3 doi (DE-627)OLC2074168845 (DE-He213)s00339-003-2382-3-p DE-627 ger DE-627 rakwb eng 530 620 VZ 530 VZ UA 9001.A VZ rvk Liang, J.J. verfasserin aut Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering 2005 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier © Springer-Verlag 2003 Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. Hydrogen Thin Film Magnesium Enthalpy Film Thickness Enthalten in Applied physics. A, Materials science & processing Springer Berlin Heidelberg, 1981 80(2005), 1 vom: 01. Jan., Seite 173-178 (DE-627)129861340 (DE-600)283365-7 (DE-576)015171930 0947-8396 nnns volume:80 year:2005 number:1 day:01 month:01 pages:173-178 https://doi.org/10.1007/s00339-003-2382-3 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-TEC SSG-OLC-PHY GBV_ILN_20 GBV_ILN_21 GBV_ILN_22 GBV_ILN_30 GBV_ILN_31 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_70 GBV_ILN_130 GBV_ILN_150 GBV_ILN_170 GBV_ILN_2002 GBV_ILN_2010 GBV_ILN_2018 GBV_ILN_2021 GBV_ILN_4036 GBV_ILN_4116 GBV_ILN_4126 GBV_ILN_4266 GBV_ILN_4277 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4318 GBV_ILN_4319 GBV_ILN_4700 UA 9001.A AR 80 2005 1 01 01 173-178 |
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Enthalten in Applied physics. A, Materials science & processing 80(2005), 1 vom: 01. Jan., Seite 173-178 volume:80 year:2005 number:1 day:01 month:01 pages:173-178 |
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Theoretical insight on tailoring energetics of Mg hydrogen absorption/desorption through nano-engineering |
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Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. © Springer-Verlag 2003 |
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Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. © Springer-Verlag 2003 |
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Abstract The density functional theories (DFT) method was used to study the thermochemistry of the hydrogen absorption/desorption processes of magnesium metal. The known value of enthalpy of formation of the bulk materials was reproduced within error limits. Thin films of Mg and $ MgH_{2} $ of thicknesses ranging from 1 to 9 unit cell depths (sub-nanometer to low nanometer thickness) were the focus of the study. A clear trend was observed such that as the thickness of the film decreases, so too does the enthalpy, by as much as 5 kJ/$ mol_{H} $ at 2 unit-cell depth at 0 K, a step closer to the desired enthalpy change for the material to be suitable for mobile storage. On the other hand, the enthalpy change approaches that of the bulk value as the thin film thickness increases just beyond the low nanometer regime. The results also suggest significant energetic deviations from that of the bulk if there is decohesion/cohesion of the products during the absorption/desorption process. © Springer-Verlag 2003 |
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