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„µ¦«¹„¬µ°´˜¦„· ¦·¥µ °Š˜³„´ÉªÂ¨³š°ŠÂ—Š„´Ž¸Ã°Å¨˜rœ·— ZSM-5
×¥¦³Á¸¥ª·›¸„µ¦‡Îµœª–šµŠÁ‡¤¸ ‡°¤¡·ªÁ˜°¦r
Elimination to Lead and Copper on ZSM-5 Zeolite by Computational Chemistry Method
„µ¦Á„˜» ª´•œ·š›·Í1 ¨³°» ¬µ °oœš°Š2*
Karaket Wattanasit1 and Usa Onthong2*
š‡´—¥n °
„µ¦«¹„¬µ°´˜¦„·¦·¥µ °Š„µ¦—¼—Ž´µ¦ž¦³„°Á·ŠŽo°œ˜³„´ÉªÂ¨³š°ŠÂ—ŠœŽ¸Ã°Å¨—r—oª¥¦³Á¸¥ª·›¸„µ¦
‡Îµœª–šµŠÁ‡¤¸ ‡°¤¡·ªÁ˜°¦r š¸É¦³—´„µ¦‡Îµœª– HF/SDD ¨³ B3LYP/6-31G** °´œ˜¦„·¦·¥µ¦³®ªnµŠµ¦ž¦³„°
Á·ŠŽo°œ °ŠÅ°°°œ˜³„´É ªÂ¨³š°ŠÂ—ŠœÃ‡¦Š¦oµŠŽ¸ ðŨ˜rœ·— ZSM-5 ¡ªnµš¸É¦· Áª–°³˜°¤°°„Ž·Á‹œ °Š
ǦŠ¦oµŠŽ¸ ðŨ˜rÁž}œ¦·Áª–š¸É¤¸‡ªµ¤®œµÂœnœ °Š°·Á¨È„˜¦°œ‡n°œ oµŠ¼Š ‹¹Šµ¤µ¦™Á„·—°´œ˜¦„· ¦·¥µ„´ Å°°°œ
°ŠÃ¨®³Å—o—¸Â¨³Ÿ¨„µ¦‡Îµœª–š¸Éŗo¤¸‡ªµ¤°—‡¨o°Š„´ Ÿ¨„µ¦š—¨°ŠÄœ®o°Šž’·´˜·„µ¦
‡ÎµÎµ‡´ : Ž¸Ã°Å¨˜r Á‡¤¸‡°¤¡·ªÁ˜°¦r µ¦ž¦³„°Á· ŠŽo°œ˜³„´Éª µ¦ž¦³„°Á·ŠŽo°œš°ŠÂ—Š „µ¦—¼—Ž´
Abstracts
The adsorption of lead and copper complex on ZSM-5 was investigated under computational chemistry
using HF/SDD and B3LYP/6-31G** method. The adsorption energy of lead and copper form complexed on ZSM-
5 of which the structures are treated as the rigid molecules was determined at the HF/SDD and B3LYP/6-31G**
theoretical level approached. The interaction energy is found to bound at density electron site (Oxygen atom) of
ZSM-5. Our findings are in agreement with experimental data.
Keywords : Zeolite, Computational chemistry, Lead, Copper, Adsorption
1œ· ·˜´–”·˜«¹„¬µ £µ‡ª·µÁ‡¤¸ ‡–³ª·š¥µ«µ˜¦r ¤®µª· š¥µ¨´¥š´„¬·– ¡´š¨»Š 93110
Master ’s Degree Student, Departmant of Chemistry, Faculty of Science, Thaksin University, Phatthalung. 93110
2Ÿ¼onª¥«µ˜¦µ‹µ¦¥r —¦. £µ‡ª·µÁ‡¤¸ ‡–³ª·š¥µ«µ˜¦r ¤®µª·š¥µ¨´¥š´„¬· – ¡´š¨» Š 93110
Assist.prof. Dr., Deparment of Chemistry, Faculty of Science, Thaksin University, Phatthalung. 93110
* Corresponding author : Ú¦«´¡šr/Ú¦µ¦: 0-7444-3966 E-mail:usa@tsu.ac.th