The DFT investigation of methanol and dimethyl ether (DME) carbonylation at different sites of FER zeolite is carried out in an attempt to explore whether some specific acid sites are present to selectively catalyze the desired reaction. It is shown that the surface methoxy groups (SMG), generated by the reaction of methanol or DME with the Brønsted acid sites of zeolites, preferentially forms in the 8-membered ring (8MR) and 10-membered ring (10MR) channels. Further study of the CO attack on the SMG shows that, the carbonylation reaction occurs selectively at the 6MR zone of 8MR channel of FER zeolites. This result not only provides a theoretical perspective for the experimentally observed higher carbonylation reactivity of SMG located inside the 8MR channels, but also makes the location of the reaction more accurate.

DFT研究了FER沸石不同位点上甲醇和二甲醚（DME）羰基化的过程，以试图探索是否存在某些特定的酸性位点来选择性催化所需的反应。结果表明，由甲醇或DME与沸石的布朗斯台德酸位反应生成的表面甲氧基（SMG）优先在8元环（8MR）和10元环（10MR）通道中形成。对SMG的CO侵蚀的进一步研究表明，羰基化反应选择性地发生在FER沸石的8MR通道的6MR区。该结果不仅为实验观察到的位于8MR通道内的SMG较高的羰基化反应性提供了理论依据，而且使反应的位置更加准确。