Title of article :
Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics
Author/Authors :
Md. Khorshed Alam، نويسنده , , Farouq Ahmed، نويسنده , , Ryuji Miura، نويسنده , , Ai Suzuki، نويسنده , , Hideyuki Tsuboi، نويسنده , , Nozomu Hatakeyama، نويسنده , , Akira Endou، نويسنده , , Hiromitsu Takaba، نويسنده , , Momoji Kubo ، نويسنده , , Akira Miyamoto ، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2010
Pages :
7
From page :
1383
To page :
1389
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 :
Hydrogen , Water , Tight-binding , molecular dynamics , Ceria , UA-QCMD
Journal title :
Applied Surface Science
Serial Year :
2010
Journal title :
Applied Surface Science
Record number :
1013493
Link To Document :
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