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J Korean Soc Environ Eng > Volume 38(5); 2016 > Article
J Korean Soc Environ Eng 2016;38(5): 242-248. doi: https://doi.org/10.4491/KSEE.2016.38.5.242
연료전지 산소환원반응 향상 위한 백금 촉매의 구조적 특성: 밀도범함수이론 연구
강석호, 이창미, 임동희
충북대학교 환경공학과
Fundamental Mechanisms of Platinum Catalyst for Oxygen Reduction Reaction in Fuel Cell: Density Functional Theory Approach
Seok Ho Kang, Chang-Mi Lee, Dong-Hee Lim
Department of Environmental Engineering, Chungbuk National University
Corresponding author  Dong-Hee Lim ,Tel: 043-261-2467 , Fax: 043-264-2465, Email: limkr@cbnu.ac.kr
Received: January 26, 2016;  Revised: March 14, 2016;  Accepted: April 4, 2016.  Published online: May 31, 2016.
The overall reaction rate of fuel cell is governed by oxygen reduction reaction (ORR) in the cathode due to its slowest reaction compared to the oxidation of hydrogen in the anode. The ORR efficiency can be readily evaluated by examining the adsorption strength of atomic oxygen on the surface of catalysts (i.e., known as a descriptor) and the adsorption energy can be controlled by transforming the surface geometry of catalysts. In the current study, the effect of the surface geometry of catalysts (i.e., strain effect) on the adsorption strength of atomic oxygen on platinum catalysts was analyzed by using density functional theory (DFT). The optimized lattice constant of Pt (3.977 Å) was increased and decreased by 1% to apply tensile and compressive strain to the Pt surface. Then the oxygen adsorption strengths on the modified Pt surfaces were compared and the electron charge density of the O-adsorbed Pt surfaces was analyzed. As the interatomic distance increased, the oxygen adsorption strength became stronger and the d-band center of the Pt surface atoms was shifted toward the Fermi level, implying that anti-bonding orbitals were shifted to the conduction band from the valence band (i.e., the anti-bonding between O and Pt was less likely formed). Consequently, enhanced ORR efficiency may be expected if the surface Pt-Pt distance can be reduced by approximately 2~4% compared to the pure Pt owing to the moderately controlled oxygen binding strength for improved ORR.
Key Words: Fuel Cell, Oxygen Reduction Reaction (ORR), Platinum (Pt) Catalysts, Density Functional Theory (DFT)
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