First-Principles Design of Hydrogen Dissociation Catalysts Based on Isoelectronic Metal Solid Solutions.
We report an innovative route for designing novel functional alloys based on first-principles calculations, which is an isoelectronic solid solution (ISS) of two metal elements to create new characteristics that are not native to the constituent elements. Neither Rh nor Ag exhibits hydrogen storage properties, whereas the Rh50Ag50 ISS exhibits properties similar to Pd; furthermore, Au cannot dissociate H2, and Ir has a higher energy barrier for the H2 dissociation reaction than Pt, whereas the Ir50Au50 ISS can dissociate H2 in a similar way to Pt. In the periodic table, Pd is located between Rh and Ag, and Pt is located between Ir and Au, leading to similar atomic and electronic structures between the pure metals (Pd and Pt) and the ISS alloys (Rh50Ag50 and Ir50Au50). From a practical perspective, the Ir-Au ISS would be more cost-effective to use than pure Pt, and could exhibit catalytic activity equivalent to Pt. Therefore, the Ir50Au50 ISS alloy can be a potential catalyst candidate for the replacement of Pt.
†Department of Materials Science and Engineering, Research Institute of Advanced Materials (RIAM), Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 151-742, Republic of Korea.
Dong-Hwa
DH
Seo
‡Graduate School of Energy, Environment, Water, and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 305-701, Republic of Korea.
Hyeyoung
H
Shin
†Department of Materials Science and Engineering, Research Institute of Advanced Materials (RIAM), Seoul National University, 1 Gwanak-ro, Gwanak-gu, Seoul 151-742, Republic of Korea.
Kisuk
K
Kang
‡Graduate School of Energy, Environment, Water, and Sustainability (EEWS), Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 305-701, Republic of Korea.
Hyungjun
H
Kim
§Center for Computational Science, Korea Institute of Science and Technology (KIST), Seoul 136-791, Republic of Korea.
Sang Soo
SS
Han
IrAu alloy; RhAg alloy; catalyst; electronic structure; hydrogen dissociation; hydrogen storage