Shin, Dong Yun Kim, Min-Su Kang, Sukho Kwon, Jeong An Govindaraja, Thillai Yoon, Chang Won Lim, Dong-Hee 2024-01-19T17:02:13Z 2024-01-19T17:02:13Z 2021-09-02 2020-08 0256-1115 https://pubs.kist.re.kr/handle/201004/118326 Hydrogen energy is a potential next-generation energy source for fossil fuel replacement. The development of high-efficiency materials and catalysts for storage and transportation of hydrogen energy must be achieved to realize hydrogen economy. Recently, catalyst systems such as Pd nanoclusters (Pd NCs) supported on nickel hydroxide (Ni(OH)2) have been reported to have advantages, including effective suppression of CO production and efficiency enhancement of HCOOH dehydrogenation. However, the reaction mechanism and multi-metallic interface system design of such systems have not been elucidated. Therefore, various Ni(OH)(2)surfaces supported on a graphene system were designed through density functional theory calculations, and the support material was combined with Pd38NC (Pd38NC/Ni(OH)(2)-G). Subsequently, the adsorption behavior of HCOOH dehydrogenation intermediates was analyzed. We found a new adsorption configuration in which HCOOH* (where * and a single underline indicates the adsorbed species and adsorbed atom, respectively) was adsorbed in a more stable manner (adsorption energy, E-ads= -1.22eV) on the system than HCOOH* (E-ads=-1.10eV) owing to the presence of Ni(OH)(2)-G. This affected the next step in HCOOH dehydrogenation, i.e., formation of HCOO* species, and showed a positive effect on the HCOOH dehydrogenation. To fundamentally understand this phenomenon, electronic structure (d-band center and density of states) and stability (vacancy formation energy) analyses were performed. English KOREAN INSTITUTE CHEMICAL ENGINEERS FORMIC-ACID DECOMPOSITION HYDROGEN-PRODUCTION CLUSTERS CARBON NANOPARTICLES TRENDS FUTURE DFT FE PD Hybrid Pd(38)nanocluster/Ni(OH)(2)-graphene catalyst for enhanced HCOOH dehydrogenation: First principles approach Article 10.1007/s11814-020-0606-2 1 KOREAN JOURNAL OF CHEMICAL ENGINEERING, v.37, no.8, pp.1411 - 1418 KOREAN JOURNAL OF CHEMICAL ENGINEERING 37 8 1411 1418 scie scopus kci ART002610740 000557498200016 2-s2.0-85089226091 Chemistry, Multidisciplinary Engineering, Chemical Chemistry Engineering Article FORMIC-ACID DECOMPOSITION HYDROGEN-PRODUCTION CLUSTERS CARBON NANOPARTICLES TRENDS FUTURE DFT FE PD Formic Acid Dehydrogenation Hydrogen Energy Nickel Hydroxide Density Functional Theory Surface Stability