Ahn, Kiyong Choi, Sungjun Lee, Jong-Ho Kim, Byung-Kook Kim, Jedo Kim, Hyoungchul 2024-01-20T00:30:30Z 2024-01-20T00:30:30Z 2021-09-03 2017-10-15 0169-4332 https://pubs.kist.re.kr/handle/201004/122164 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. (C) 2017 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV TOTAL-ENERGY CALCULATIONS OXIDE FUEL-CELLS WAVE BASIS-SET STEAM CH4 HYDROCARBONS REACTIVITY RESISTANCE PROMOTION METHANE Enhanced carbon tolerance on Ni-based reforming catalyst with Ir alloying: A DFT study Article 10.1016/j.apsusc.2017.05.067 1 APPLIED SURFACE SCIENCE, v.419, pp.678 - 682 APPLIED SURFACE SCIENCE 419 678 682 scie scopus 000404816900078 2-s2.0-85019641044 Chemistry, Physical Materials Science, Coatings & Films Physics, Applied Physics, Condensed Matter Chemistry Materials Science Physics Article TOTAL-ENERGY CALCULATIONS OXIDE FUEL-CELLS WAVE BASIS-SET STEAM CH4 HYDROCARBONS REACTIVITY RESISTANCE PROMOTION METHANE Ir-Ni alloy Reforming catalysts Carbon tolerance Density functional theory SOFCs