عنوان
Kinetic Monte Carlo Simulation of hydrogen production from formic acid decomposition on Ni(100) catalyst
نویسنده (گان)
رفيعي,مرضيه;Bashiri,Hadis
چکیده مقاله
Hydrogen is a non-polluting fuel. In oxidation, water is the main product. Hydrogen is most abundant element in the universe and it has many uses hydrogen has the high energy per unit weight. In this research, we investigated the properties of formic acid decomposition on Ni (100) catalyst, by using kinetic Monte Carlo simulation. A mechanism for hydrogen production was suggested. The kinetics parameters (activation energies and exponential factors) of reactions have been obtained by simulation. In our simulation we used the default square lattice of 2800×2800 cells. It is considered that the square lattice contains four adsorption sites per unit cell, one top, one hollow and two independent bridge sites. In this research it was shown that the simulated kinetics data are in good agreement with experimental data. Both experiment (solid line) and simulated (dashed line) TPD spectra of H2 desorption from Ni (100) are shown in Fig. 1.

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