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Sci Rep. 2017 Aug 3;7(1):7186. doi: 10.1038/s41598-017-06812-w.

Transition metal alloying effect on the phosphoric acid adsorption strength of Pt nanoparticles: an experimental and density functional theory study.

Park HY1, Lim DH2, Yoo SJ1,3, Kim HJ1,3, Henkensmeier D1,3, Kim JY1,3,4, Ham HC5,6, Jang JH7,8,9.

Author information

1
Fuel Cell Research Center, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul, 02792, Republic of Korea.
2
Department of Environmental Engineering, Chungbuk National University, Cheongju Chungbuk, 28644, Republic of Korea.
3
Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology, Seoul, 02792, Republic of Korea.
4
Green School, Korea University, Seoul, 02841, Republic of Korea.
5
Fuel Cell Research Center, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul, 02792, Republic of Korea. hchahm@kist.re.kr.
6
Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology, Seoul, 02792, Republic of Korea. hchahm@kist.re.kr.
7
Fuel Cell Research Center, Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul, 02792, Republic of Korea. jhjang@kist.re.kr.
8
Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology, Seoul, 02792, Republic of Korea. jhjang@kist.re.kr.
9
Green School, Korea University, Seoul, 02841, Republic of Korea. jhjang@kist.re.kr.

Abstract

The effect of alloying with transition metals (Ni, Co, Fe) on the adsorption strength of phosphoric acid on Pt alloy surfaces was investigated using electrochemical analysis and first-principles calculations. Cyclic voltammograms of carbon-supported Pt3M/C (M = Ni, Co, and Fe) electrocatalysts in 0.1 M HClO4 with and without 0.01 M H3PO4 revealed that the phosphoric acid adsorption charge density near the onset potential on the nanoparticle surfaces was decreased by alloying with transition metals in the order Co, Fe, Ni. First-principles calculations based on density functional theory confirmed that the adsorption strength of phosphoric acid was weakened by alloying with transition metals, in the same order as that observed in the electrochemical analysis. The simulation suggested that the weaker phosphoric acid adsorption can be attributed to a lowered density of states near the Fermi level due to alloying with transition metals.

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