Heat of formation and band structure of binary and ternary metal hydrides

Driessen, A.; Griessen, R.

doi:10.1103/physrevb.30.4372

Cited by 141 publications

(81 citation statements)

References 57 publications

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“…Since the first correlation has its limitations, we thus expect that the universality of the second correlation is also restricted. The third correlation was raised by Griessen et al [35,36], who made considerable effort to apply it to various compounds; this has, to some extent, been successful. But we have seen that the correlation is not perfect in our system: there is a large discrepancy for Pd 3 Pb (particularly) and Pd 3 Sn in figure 4.…”

Section: Resultsmentioning

confidence: 99%

“…The second is raised by us. The third has been described by Griessen et al [35,36], while the fourth has previously been applied only to adsorbates on surfaces [4,37].…”

Section: Resultsmentioning

confidence: 99%

“…It was shown in [35,36] that there is an almost linear relationship between the heat of formation and E s for binary hydrides. Figure 4 shows the absorption energy of hydrogen as a function of E s .…”

Section: Resultsmentioning

confidence: 99%

“…This means that the hydrides become more stable as the hydrogen electrons move higher in energy, towards the Fermi level. The lowest (s-like) valence band energy was proposed by Griessen et al [35,36], as a relevant parameter from electronic band structure calculations. The energy is defined as…”

Section: Resultsmentioning

confidence: 99%

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The influence of electronic structure on hydrogen absorption in palladium alloys

Kramer

Løvvik

2004

J. Phys.: Condens. Matter

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The influence of the electronic structure and the lattice constant on hydrogen absorption in bulk Pd 3 M 1 (M = Cd, Ag, Au, Pd, Cu, Ni, Pt, Pb, Sn, Fe, Rh, Ru) has been studied by density-functional calculations. We have assumed face-centred cubic structure for all the alloys, and hydrogen has been placed in the octahedral site surrounded by six Pd atoms. We have calculated the absorption energy of hydrogen in the alloys, and found that the influence of the electronic structure is much more important than that of the lattice constant. The results demonstrate that Miedema's empirical rule is also satisfied in this system, i.e., the higher the binding energy of the host alloy, the less stable the hydride. We have also calculated the detailed electronic structures of the alloys and their hydrides. We found that more stable hydrogen absorption is correlated with the hydrogen 1s electrons, palladium s electrons, palladium s-like electrons and the palladium d electrons moving higher in energy towards the Fermi level. The two latter relations have previously been described for bulk systems and surfaces respectively, while this study is apparently the first to point out the correlation between the position of the hydrogen band and the stability of the hydride, i.e., the deeper the hydrogen band, the less stable the hydride.

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Section: Resultsmentioning

confidence: 99%

“…The second is raised by us. The third has been described by Griessen et al [35,36], while the fourth has previously been applied only to adsorbates on surfaces [4,37].…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

The influence of electronic structure on hydrogen absorption in palladium alloys

Kramer

Løvvik

2004

J. Phys.: Condens. Matter

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“…www.intechopen.com Even better agreement with experimental results than by use of Miedema's rule of reversed stability is obtained by applying the semi-empirical band structure model of Griessen and Driessen (Griessen & Driessen, 1984) which was shown to be applicable to binary and ternary hydrides. They found a linear relationship of the heat of formation H = H 0 f of a metal hydride and a characteristic energy E of the electronic band structure of the host metal which can be applied to simple metals, noble metals, transition metals, actinides and rare earths:…”

Section: Conventional Metal Hydridesmentioning

confidence: 99%