Performance of methane conversion solid catalyst is predicted by theoretical calculation

Performance of methane conversion solid catalyst is predicted by theoretical calculation
Figure 1. Mole fraction changeMole fraction along the reaction time (s) calculated by the reactor simulation. The inlet gas consisted of CH4, O2, and He (as inert gas). The total pressure was set to P = 1 bar, and the partial pressure ratio of CH4, O2, and He was set to 2:1:4. The volumetric flow rate was set to 1 mL/s, and the reaction temperature was 700 °C. The catalyst weight was 1 g. Credit: Atsushi Ishikawa

Japanese researchers performed computation of reaction kinetic information from first-principles calculations based on quantum mechanics, and developed methods and programs to carry out kinetic simulations without using experimental kinetic results. This method is expected to accelerate search for various materials to achieve a carbon-free society.

Japanese researchers have developed a method to theoretically estimate the performance of heterogeneous catalyst by combining first-principles calculation and kinetic calculation techniques. Up to now, simulation studies mainly focused on a single or limited number of reaction pathways, and it was difficult to estimate the efficiency of a catalytic reaction without experimental .

Atsushi Ishikawa, Senior Researcher, Center for Green Research on Energy and Environmental Materials, National Institute for Materials Science (NIMS), performed computation of reaction kinetic information from first-principles calculations based on , and developed methods and programs to carry out kinetic simulations without using experimental kinetic results. Then he applied the findings to the oxidative coupling of methane (OCM) reaction, which is an important process in the use of natural gas. He could successfully predict the yield of the products, such as ethane, without experimental information on the reaction kinetics. He also predicted changes in yield depending on the temperature and partial pressure, and the results reproduced faithfully the existing experimental results.

This research shows that the computer simulation enables the forecasting the conversion of reactant and the selectivity of products, even if experimental data are unavailable. The search for catalytic materials led by theory and is expected to speed up. Furthermore, this method is highly versatile and can be applied not only to methane conversion catalysts but also to other catalyst systems such as for automobile exhaust gas purification, carbon dioxide reduction and hydrogen generation, and is expected to contribute to the realization of a carbon-free society.

Performance of methane conversion solid catalyst is predicted by theoretical calculation
Figure 2. Concept of the studyGraphical concept figure showing the combined approach of first-principle calculation and microkinetics. Catalytic activities such as conversion and selectivity are predicted. The catalytic reaction network is also obtained thus detailed analysis on the catalyst reaction is possible. Credit: Atsushi Ishikawa

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More information: Atsushi Ishikawa et al. A First-Principles Microkinetics for Homogeneous–Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide, ACS Catalysis (2021). DOI: 10.1021/acscatal.0c04104
Journal information: ACS Catalysis

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Citation: Performance of methane conversion solid catalyst is predicted by theoretical calculation (2021, March 4) retrieved 15 April 2021 from https://phys.org/news/2021-03-methane-conversion-solid-catalyst-theoretical.html
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