Further study of the catalytic oxidation reaction mechanism of mercaptan is very important for the gasoline and LPG sweetening operation.
认为进一步探讨硫醇的氧化反应机理是液化石油气和汽油脱硫醇研究的重要方向之一。
We implemented the intrinsic reaction coordinate(IRC)method into DFT framework and applied the combined DFT and IRC method to study the catalytic mechanism of complex 14.
采用过渡态进行内禀坐标（IRC）反应路径的解析方法，得到配合物14在电化学外加质子环境下催化还原质子的可能机理。
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