A comparative study of methane decomposition processes using NiFe catalyst

representing the transition metal group known for its ability to reduce activation energy

and graphite catalyst

representing carbon materials with diverse morphologies and abundant natural availability

was conducted using molecular dynamics simulations. The simulation findings suggest that a 100 K temperature increment results in only a very slight increase in the diffusion rate. The NiFe catalyst outperforms graphite in methane decomposition by providing both faster decomposition kinetics and significantly enhanced diffusion of carbon and hydrogen atoms. Nevertheless

the accumulation of these atomic species on the catalyst surface leads to the blockage of active sites and a decrease in catalytic activity. The activation energy required for the methane gas decomposition process with the NiFe catalyst is 0.20 eV

while with the graphite catalyst

it is 0.72 eV. In the methane gas decomposition process with NiFe catalyst

no CH

CH2

and CH3 bonds were found

indicating that methane decomposes directly and completely into hydrogen and carbon atoms separately. Meanwhile

with the graphite catalyst

the decomposition of CH4 into simpler compounds (CH

CH2

and CH3) was observed.