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Kim, Jaewook,Kang, Sungwoo,Lim, Jaechang,Hwang, Sang-Yeon,Kim, Woo Youn Elsevier 2018 Computer physics communications Vol.230 No.-
<P><B>Abstract</B></P> <P>Real-space methods have not been suitable for hybrid density functional calculations due to high cost coming from the nonlocality of Fock operator. Here we propose a practical approach for fast computation. The key is to use a strictly local Kohn–Sham potential that can be deduced from any hybrid functional using the optimized effective potential method. This new approach improved the computation speed of the global and range-separated hybrid methods up to 30 and 80 times, respectively. As a result, accurate prediction of the size-dependent excitonic spectra of Si quantum dots became feasible.</P>
경질 탄화수소 촉매 열분해를 위한 Ni 기반 구슬 촉매에 대한 연구
우진혁(JINHYEOK WOO),김주언(JUEON KIM),김태영(TAEYOUNG KIM),이수출(SOOCHOOL LEE),김재창(JAECHANG KIM) 한국수소및신에너지학회 2024 한국수소 및 신에너지학회논문집 Vol.35 No.1
In this study, we researched Ni-based bead catalysts for the catalytic thermal decomposition of light hydrocarbons. A Ni-based bead-type catalyst was prepared, and catalytic thermal decomposition performance of light hydrocarbons was evaluated. The 30Ni/Al2O3 catalyst exhibited the most superior performance, with the presence of both fibrous and carbon black forms on the catalyst surface. Catalytic performance was evaluated for particles sized between 150-250 and 500 μm, with excellent catalytic thermal decomposition properties in the 150-250 μm range. After the reaction, carbon removal through collision between catalysts in the fluidized bed was observed. It was confirmed that as the particle size increases, the amount of carbon removed increases.