A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical Study
A New Mechanism for the First Carbon−Carbon Bond Formation in the MTG Process: A Theoretical Study
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DOI：
10.1021/ja9741483
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发表时间：
1998-07
影响因子：
15
通讯作者：
N. Tajima;T. Tsuneda;and Fuminori Toyama;K. Hirao
中科院分区：
文献类型：
--
作者：
N. Tajima;T. Tsuneda;and Fuminori Toyama;K. Hirao
用密度泛函理论研究了甲醇制汽油（MTG）过程中第一碳-碳键的形成。有两种反应途径存在。一种是co催化机理，另一种是涉及甲烷与甲醛反应的新机制。这种新机制是能量上最有利的机制之一，与现有的实验结果一致。
The formation of the first carbon−carbon bond in the methanol to gasoline (MTG) process has been examined with density functional theory. Two reaction pathways survive. One is the CO-catalyzed mechanism and the other is the new mechanism that involves the reaction of methane and formaldehyde. The new mechanism is one of the most energetically favorable and is consistent with available experiments.