Exploring bimetallic alloy catalysts of Co, Pd and Cu for CO2 reduction combined with ethane dehydrogenation

First principles theoretical analysis, employing the age-old Sabatier principle and microkinetic modelling, is undertaken to rationally design bimetallic alloy catalysts of Co, Pd and Cu for CO2 assisted ethane dehydrogenation reaction. Using CO2 as a mild oxidant, the reaction aims to convert a part of natural gas and meet the increasing demand of ethylene, while also mitigating the growing levels of CO2 in the atmosphere. The in silico mean field microkinetic model (MKM) facilitates the selection of bimetallic alloy catalysts based on several criteria which include; equal or enhanced conversion of CO2 and ethane, higher yield of ethylene and reduced coke formation. Catalyst compositions are evaluated at the reaction temperature of 873 K and an inlet composition of ethane and carbon dioxide as 1:1. Six bimetallic alloy catalysts are proposed as potential candidates for CO2 assisted ethane dehydrogenation reaction - CoFe, CoPd, PdNi, CuNi, CuSn and CuPt. Out of these, three alloys (CoFe, CuNi, and CuSn) consist of cheaper metals and hold considerable potential for experimental testing and scale-up studies.

Automated summary

By employing first principles theoretical analysis and microkinetic modelling, bimetallic alloy catalysts of cobalt, palladium, and copper have been designed for CO2 assisted ethane dehydrogenation reaction. Through in silico simulations, certain alloy catalysts have been identified that can maintain high ethane and CO2 conversion rates, increase ethylene yield, and reduce coke formation, making them potential candidates for experimental testing and scale-up studies.