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

doi:10.16183/j.cnki.jsjtu.2019.04.015

Abstract

Abstract: 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.

Key words: lattice, kinetic Monte Carlo method, TiPc, Pt, catalytic activity, Kmos software

CLC Number:

O 643

ZHOU Su,HU Zhe,GAO Yang,JIANG Zhen. Catalytic Capacity of Titanium Phthalocyanine for Redox Reactions Complex Based on Lattice Kinetic Monte Carlo Method[J]. Journal of Shanghai Jiaotong University, 2019, 53(4): 497-503.

References

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

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