Calculation Of Carbon Deposition On Ni/Ni-YSZ Of LaCl₃ Added To Hydrocarbon Fuel

The energy issue has been concerned for the future development of human beings.Solid oxide fuel cells have received extensive attention due to their all-solid-state,highefficiency,and clean characteristics.Solid oxide fuel cells have more diverse fuel gases,such as H₂,CO,hydrocarbon fuels,and natural gas can all be used as SOFC fuel gases.Ni/Ni-YSZ is widely used as anode material for solid oxide fuel cells because of its high catalytic activity for carbon-hydrogen bonds.However,when hydrocarbon fuel is used as the fuel gas,the phenomenon of carbon deposition on the anode easily affects the battery life,lowers the working efficiency of the battery,and even results in battery failure.At present,several solutions have been proposed for the problem of carbon deposition,but most of the current solutions are at the expense of partial catalytic activity,which reduces the working efficiency of the battery.Therefore,this subject is aimed at this problem.In the experiment of rare earth catalyzed leaching,the surface of originally deposited carbon becomes bright,and a method for modifying hydrocarbon fuel gas with rare earths is proposed,and related mechanisms and performances are explored.This article mainly uses LaCl₃ to modify the gas.Firstly,the thermodynamic calculation of the hydrocarbon fuel gas before and after the modification is performed.The calculation of the modified hydrocarbon fuel gas shows that the content of C slightly decreases.Therefore,the first-principles calculations related to methane and its dehydrogenation products were carried out.First,the adsorption of methane and its dehydrogenation products on the Ni?111?surface was calculated,the stable adsorption sites and the adsorption energy of each substance were determined,and the interaction between the adsorbent and the Ni?111?surface was discussed.Then,the adsorption of partially dehydrogenated products on La-modified Ni?111?surface was calculated and compared when each substance was adsorbed separately.It was found that the adsorption energy of each material on La-modified Ni?111?surface was slightly higher.Adsorption energy of Ni?111?adsorbed on the surface of Ni?111?was not significantly different from that of Ni?111?,indicating that there was little difference between the deposition of carbon on La-modified Ni?111?surface and the deposition on Ni?111?surface.