Gasification Reaction on CeO2(111) and Effects on the Structural and Electronic Properties of Adsorption Molecules

AbstractProducing hydrogen (H2) from biomass gasification offers exceptional benefits regarding renewable energy sources, zero‐carbon emission, cost‐effective processes, and high efficiency. The addition of catalysts to biomass gasification could accelerate the process and minimize the formation of coke. However, the catalyst deactivation caused by carbon deposition, poisoning, and sintering is still a significant problem in the gasification process. Therefore, achieving sustainable exploitation of the renewable natural resource of biomass requires substantial development and optimization of the present gasification process. The efficiency of gasification might decrease because of such a process. In this study, CeO2(111) is chosen to investigate the analysis of adsorption molecules during catalytic gasification using the density functional theory method. Three catalyst models, CeO2(111), Zr‐CeO2(111), and Ni‐CeO2(111), have been studied in this work in terms of structural, electronic, and adsorption molecule properties. The structural and electronic properties of the modified catalyst model show the ligand and strain effect on the alloy, with the addition of Zr and Ni as second metals promoting the adsorption capability. Searching for active sites is also carried out by adsorption of selected atoms and molecules and used as a preliminary study to find possible active sites for gasification reactions. The Zr‐CeO2(111) and Ni‐CeO2 catalysts exhibit better adsorption ability on atomics and molecules. The Zr and Ni metals are suitable second metal candidates for the catalyst to proceed with the gasification reaction and simultaneously reduce carbon deposition, poisoning, and sintering problems.