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Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics |
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| Authors: | Md Khorshed Alam Ryuji Miura Hideyuki Tsuboi Akira Endou Momoji Kubo |
| Institution: | a Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, 6-6-10-205 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan b New Industry Creation Hatchery Center, Tohoku University, 6-6-10-205 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan c Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-10-205 Aoba, Aramaki, Aoba-ku, Sendai, 980-8579, Japan d Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11-701 Aoba, Sendai, 980-8579, Japan |
| Abstract: | Ceria plays an important role in catalysis, due to its ability to store and release oxygen depending on the condition present in the catalyst environment. To analyze the role of ceria in catalytic reactions, it is necessary to know the details of the interaction of ceria surface with environmentally sensitive molecules. This study was conducted using ultra accelerated quantum chemical molecular dynamics. Its purpose was to investigate the reduction process of the (1 1 1) and (1 1 0) surfaces of ceria with atomic hydrogen as well as water desorption mechanisms from the surfaces. This simulation demonstrated that when a high-energy colliding hydrogen atoms are adsorbed on the ceria, it pulls up an O atom from the ceria surfaces and results in the formation of a H2O molecule. This is the first dynamics simulation related to such reduction processes based on quantum chemistry. |
| Keywords: | Ceria Hydrogen UA-QCMD Tight-binding Water Molecular dynamics |
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