Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces
It is well-known, both theoretically and experimentally, that alloying Mg H 2 with transition elements can significantly improve the thermodynamic and kinetic properties for H 2 desorption, as well as the H 2 intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen d...
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| Published in | The Journal of chemical physics Vol. 128; no. 9; pp. 094703 - 094703-11 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
United States
American Institute of Physics
07.03.2008
|
| Subjects | |
| Online Access | Get full text |
| ISSN | 0021-9606 1089-7690 |
| DOI | 10.1063/1.2835541 |
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| Abstract | It is well-known, both theoretically and experimentally, that alloying
Mg
H
2
with transition elements can significantly improve the thermodynamic and kinetic properties for
H
2
desorption, as well as the
H
2
intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when
Ni
∕
Ti
are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote
H
2
dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg. |
|---|---|
| AbstractList | It is well-known, both theoretically and experimentally, that alloying MgH(2) with transition elements can significantly improve the thermodynamic and kinetic properties for H(2) desorption, as well as the H(2) intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when NiTi are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H(2) dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg. It is well-known, both theoretically and experimentally, that alloying MgH2 with transition elements can significantly improve the thermodynamic and kinetic properties for H2 desorption, as well as the H2 intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when Ni∕Ti are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H2 dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg. It is well-known, both theoretically and experimentally, that alloying MgH(2) with transition elements can significantly improve the thermodynamic and kinetic properties for H(2) desorption, as well as the H(2) intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when NiTi are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H(2) dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg.It is well-known, both theoretically and experimentally, that alloying MgH(2) with transition elements can significantly improve the thermodynamic and kinetic properties for H(2) desorption, as well as the H(2) intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when NiTi are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H(2) dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg. It is well-known, both theoretically and experimentally, that alloying Mg H 2 with transition elements can significantly improve the thermodynamic and kinetic properties for H 2 desorption, as well as the H 2 intake by Mg bulk. Here, we present a density functional theory investigation of hydrogen dissociation and surface diffusion over a Ni-doped surface and compare the findings to previously investigated Ti-doped Mg(0001) and pure Mg(0001) surfaces. Our results show that the energy barrier for hydrogen dissociation on the pure Mg(0001) surface is high, while it is small/null when Ni ∕ Ti are added to the surface as dopants. We find that the binding energy of the two H atoms near the dissociation site is high on Ti, effectively impeding diffusion away from the Ti site. By contrast, we find that on Ni, the energy barrier for diffusion is much reduced. Therefore, although both Ti and Ni promote H 2 dissociation, only Ni appears to be a good catalyst for Mg hydrogenation, allowing diffusion away from the catalytic sites. Experimental results corroborate these theoretical findings, i.e., faster hydrogenation of the Ni-doped Mg sample as opposed to the reference Mg- or Ti-doped Mg. |
| Author | Pozzo, M. Amieiro, A. French, S. Alfè, D. Pratt, A. |
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| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/18331106$$D View this record in MEDLINE/PubMed |
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| Snippet | It is well-known, both theoretically and experimentally, that alloying
Mg
H
2
with transition elements can significantly improve the thermodynamic and kinetic... It is well-known, both theoretically and experimentally, that alloying MgH2 with transition elements can significantly improve the thermodynamic and kinetic... It is well-known, both theoretically and experimentally, that alloying MgH(2) with transition elements can significantly improve the thermodynamic and kinetic... |
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| SubjectTerms | Alloys Diffusion Hydrogen - chemistry Magnesium - chemistry Nickel - chemistry Semiconductors Surface Properties Titanium - chemistry |
| Title | Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces |
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