Enhanced carbon tolerance on Ni-based reforming catalyst with Ir alloying: A DFT study

Title
Enhanced carbon tolerance on Ni-based reforming catalyst with Ir alloying: A DFT study
Authors
김병국이종호김형철최성준안기용김제도
Keywords
Ir-Ni alloy; Reforming catalysts; carbon tolerance; Density functional theory; SOFCs
Issue Date
2017-10
Publisher
Applied surface science
Citation
VOL 419-682
Abstract
Carbon deposition is a major cause of performance degradation for the Ni-based catalyst used in steam reforming of hydrocarbons. In this work, we perform first principle calculations to show that carbon tolerance behavior can be significantly enhanced by alloying Ni with Ir. The most stable atomic structure predicted by the surface phased diagram shows that Ir atoms prefer to stay on the surface of the alloy ensuring their exposure to the incoming gas. We find that the presence of Ir atoms suppress the surface migration of carbon atoms and weaken the stability of the adsorbed carbon agglomerates. Finally, we elucidate that the local reactivity change caused by the shift in the d-band structure is responsible for such good carbon tolerance behavior.
URI
http://pubs.kist.re.kr/handle/201004/65719
ISSN
0169-4332
Appears in Collections:
KIST Publication > Article
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