347
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3
Ân
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³¸É
Á®¤µ³¤
°Ã¦¦o
µ¸É
n
µµ¦ optimized
°¦³ ZSM-5 ´
³´É
ª
µ¦µ¸É
4
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°Ã¦¦o
µ¸É
n
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°¦³ ZSM-5 ´
°Â
Parameters
B3LYP/6-31G**
Distances
(Å)
Isolated
Cu
2+
/ ZSM-5
CuCl
2
/ ZSM-5
CuSO
4
/ ZSM-5
CuNO
3
/ ZSM-5
Al-O1
1.69696
1.77286
1.73813
1.78839
1.77959
Si1-O1
1.61718
1.72751
1.64236
1.68282
1.66075
Al-O2
1.73445
1.77018
1.81139
1.78359
1.77565
Si2-O2
1.63463
1.72935
1.67975
1.85857
1.66588
O1- Cu
-
1.88226
2.16966
1.87252
1.92435
O2- Cu
-
1.85316
1.85086
1.85857
1.90413
Angles (º)
Si1-O1-Al
137.80081
130.78510
131.82810
132.44861
132.49321
Si2-O2-Al
134.11136
127.82587
129.43719
127.25930
127.06133
O1-Al-O2
99.36354
90.04073
89.43704
85.96947
87.71339
O1-Cu-O2
-
84.27358
76.36923
81.49437
80.09093
Parameters
HF/SDD
Distances
(Å)
Isolated
ZSM-5/Pb
2+
ZSM-5/Pb(OH)
+
Al-O1
1.65306
1.74840
1.71001
Si1-O1
1.62408
1.74790
1.68587
Al-O2
1.83111
1.73938
1.70272
Si2-O2
1.74313
1.74979
1.69063
O1- Pb
-
2.29234
2.42122
Parameters
HF/SDD
Distances
(Å)
Isolated
ZSM-5/Pb
2+
ZSM-5/Pb(OH)
+
O2- Pb
-
2.26537
2.41254
Angles (º)
Si1-O1-Al
141.33927
129.20972
133.83926
Si2-O2-Al
134.79832
127.56923
130.20884
O1-Al-O2
101.20478
92.54740
98.14918
O1-Pb-O2
-
67.14439
64.47648
