Table 1. Theoretical reactivity of the (0001) surface.
Energy (eV) | Reaction a | Mn2N | Sr2N |
ΔGvac |
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0.50 | 1.52 |
ΔGvac, bulk |
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0.82 | 1.88 |
ΔGads[H*] |
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–0.79 | –0.45 |
ΔGads[2H*] b | 2* + H2 = 2H* | –1.30 | –1.10 |
ΔGads[H2O*] | * + H2O = H2O* | — c | –0.64 |
ΔGads[OH*] |
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–1.47 | –2.20 |
ΔGads[OH*, H*] | 2* + H2O = OH* + H* | –1.81 | –2.73 |
aLat, s, and ss mark the lattice nitrogen, surface and subsurface.
bDissociative hydrogen adsorption at increased surface coverage of 1/2 ML H*.
cH2O dissociated to OH* and H*.