论文部分内容阅读
采用Materials Studio 6.1中的Dmol3程序,程序中的数字积分是medium水平,位移收敛标准、能量和受力分别是5×10~(-3) A,2×10~(-5) au/和4×10~(-3) au/,利用DFT理论中的梯度校正GGAPW91方法和NDN机组计算。计算离子液体催化燃料油加氢脱硫过程的机理。通过对噻吩在离子液体酸性阴离子作用下的中间体和过渡态能量的研究,发现离子液体的阴离子不仅起到萃取作用,且在过渡态形成的过程中有促进加氢脱硫的作用,在一定的程度上起到催化剂的作用,并且活泼氢有利于噻吩加氢的进行。计算将为离子液体加氢脱硫机理提供重要的参考价值。
Using the Dmol3 program in Materials Studio 6.1, the numerical integral in the program is the medium level and the standard of displacement convergence. The energy and force are respectively 5 × 10 -3 A, 2 × 10 -5 A / 4 × 10 ~ (-3) au / , using GGAPW91 method of gradient correction in DFT theory and NDN unit calculation. Calculate the mechanism of the catalytic hydro-desulfurization of ionic liquid catalytic fuel oil. Through the study of the energy of intermediate and transition state of thiophene in the ionic liquid acidic anion, it was found that the anion of the ionic liquid not only played the role of extraction, but also promoted the hydrodesulfurization during the transition state formation. To a certain extent, it plays the role of catalyst, and active hydrogen facilitates the hydrogenation of thiophene. Calculation will provide an important reference value for the ionic liquid hydrodesulfurization mechanism.