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˜µ¦µŠš¸É 1 —ŠŸ¨ °Š œµ—ǦŠ¦oµŠ (framework) Áž¦¸¥Áš¸¥¦³Á¸¥ª·›¸„µ¦Â HF „´  B3LYP ץčo
basis set 6-31G(d,p) ¦³Á¸¥˜n°¡¨´ŠŠµœ„µ¦—¼—Ž´ ¦³®ªnµŠ NH3 „´ H-ZSM-5 zeolite
framework Adsorption energies (kcal/mol)
5T 12T
Full HF/6-31G(d,p) -16.18 -
Full B3LYP/6-31G(d,p) -17.06 -
ONIOM2(HF/6-31G(d,p):UFF) - -23.59
ONIOM2(B3LYP/6-31G(d,p):UFF) - -24.41
˜µ¦µŠš¸É 2 —Š‡ªµ¤¥µª¡´œ›³Â¨³¤» ¤š¸Éŗo‹µ„„µ¦‡Î µœª–Äœ¦³ NH3 „´ H-ZSM-5 zeolite
‡Îµœª–—o ª¥¦³Á¸¥ª·›¸ ONIOM2(HF/6-31g(d,p):UFF) ¨³ ONIOM2(B3LYP/6-31g(d,p):UFF)
Parameters 5T 12T
HF/6-31G(d,p) B3LYP/6-31G(d,p) HF/6-31G(d,p):UFF B3LYP/6-31G(d,p):UFF
(Å) Isolated Complex Isolated Complex Isolated Complex Isolated Complex
Distances
O1-Hz 0.995 0.994 0.963 1.481 1.007 0.991 0.969 1.096
Al-O1 1.817 1.817 1.855 1.758 1.835 1.792 1.834 1.780
Si1-O1 1.665 1.665 1.691 1.635 1.666 1.666 1.675 1.661
Al-O2 1.691 1.691 1.692 1.747 1.695 1.676 1.688 1.697
Si2-O2 1.593 1.593 1.616 1.621 1.603 1.593 1.597 1.612
N-Hz 1.681 1.682 1.311 1.059 1.458 1.713 1.416 1.443
O2-H 2.411 2.397 1.178 1.655 1.492 2.460 1.369 2.130
N-H 1.003 1.003 1.000 1.059 1.028 1.002 1.000 1.021
Angles
‘ Si1-O1-Al 130.627 130.749 131.338 127.745 131.821 136.707 130.885 136.060
‘ Si2-O2-Al 137.141 136.972 132.548 133.624 135.282 143.394 134.474 140.795
‘ O1-Al-O2 94.690 94.668 90.263 94.531 91.595 97.833 90.448 96.139
‘ Hz-N-H 96.808 96.250 110.916 95.174 109.644 97.341 116.317 96.437
‘ O2-H-N 120.487 121.217 132.704 145.496 125.795 120.057 121.417 126.597