基于晶格化的动力学Monte Carlo方法研究钛酞菁配合物氧化还原反应催化能力

Catalytic Capacity of Titanium Phthalocyanine for Redox Reactions Complex Based on Lattice Kinetic Monte Carlo Method

应用晶格化的动力学Monte Carlo方法,研究了钛酞菁配合物(TiPc)在不同反应温度和氢氧气体分压比下的催化活性,并与铂(Pt)催化剂进行了比较.一方面,得到了如下预测结果:在470～570 K温度区间内TiPc催化剂活性随温度呈非线性关系增加;TiPc催化剂的活性区域在氢氧分压比值0.2至2之间;在相同条件下TiPc催化剂活性高于普通Pt催化剂.另一方面,从计算化学工具的角度,验证了动力学Monte Carlo方法用于研究未知催化剂催化活性的可行性.

The lattice kinetic Monte Carlo method is applied to investigate the catalytic activity of the titanium phthalocyanine complex (TiPc) at different temperatures and partial pressure ratios of H2 and O2, and TiPc is compared with platinum (Pt) catalyst. On one hand, the study results show that: the activity of TiPc increases with the temperature between 470-570K;the active range of TiPc is between 0.2 to 2 of H2/O2 partial pressure ratio;under same conditions, the activity of TiPc is higher than that of Pt. On the other hand, from the perspective of computational chemistry tools, the feasibility of kinetic Monte Carlo method is verified for the study of unknown potential catalysts’ catalytic activity.