关键词: 甲醇；一氧化碳；芳烃；甲基碳正离子（CH₃⁺）；中间体C_↑↓^〇H₂, C_↑↓^↑〇H, C_↑,↑^↑H；4配位B酸中心

Abstract: Producing aromatics through the reaction of methanol with carbon monoxide is a major breakthrough in coal-based aromatics production technology. Based on the hybrid orbital theory, acid center theory of Si-Al catalysts and the mutual interaction between reactant and catalyst B-acid center, the molecular structure of methanol and B-acid center in the interaction process was studied. The reaction mechanism of methanol with carbon monoxide to aromatics was therefore further understood. It was found that the reaction of methanol with carbon monoxide to aromatics on the action of B-acid center can be five steps：(1) B-acid center provides hydrogen proton (H+) to attack C－O bond in the methanol molecular, and then C－O bond is broken to form methyl carbocation (CH3+)，but B-acid center loses its activity after releasing hydrogen proton (H+). (2) Inactivated B-acid center obtains hydrogen proton (H+) from CH3+, and produces a new intermediate C↑↓〇H2, which has a pair of lone pairs of electrons (e-) and an empty orbit. In this step, inactive B-acid center recovers its activity after obtaining hydrogen proton (H+). (3) CO reacts with C↑↓〇H2 to form intermediates C↑↓↑〇H and C↑,↑↑H. (4) 6 C↑↓↑〇H or 6 C↑, ↑↑H forms benzene ring structure which has a special configuration. (5) Benzene reacts with the C↑↓〇H2 to form different aromatics.

Key words: methanol, carbon monoxide, aromatics, methyl carbocation;（CH₃⁺）, intermediate C_↑↓^〇H₂, C_↑↓^↑〇H and C_↑,↑^↑H , 4-coordinatied B-acid center