Activity of N-coordinated multi-metal-atom active site structures for Pt-free oxygen reduction reaction catalysis [electronic resource] : Role of *OH ligands

• Ngôn ngữ: eng
• Ký hiệu phân loại: 537.6 Electrodynamics (Electric currents) and thermoelectricity
• Thông tin xuất bản: Los Alamos, N.M. : Oak Ridge, Tenn. : Los Alamos National Laboratory ; Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy, 2015
• Mô tả vật lý: Size: Article No. 9286 : , digital, PDF file.
• Bộ sưu tập: Metadata
• ID: 255857
• Chủ đề: 1. 30 direct energy conversion

Tóm tắt

We report calculated oxygen reduction reaction energy pathways on multi-metal-atom structures that have previously been shown to be thermodynamically favorable. We predict that such sites have the ability to spontaneously cleave the O? bond and then will proceed to over-bind reaction intermediates. In particular, the *OH bound state has lower energy than the final 2 H?O state at positive potentials. Contrary to traditional surface catalysts, this *OH binding does not poison the multi-metal-atom site but acts as a modifying ligand that will spontaneously form in aqueous environments leading to new active sites that have higher catalytic activities. These *OH bound structures have the highest calculated activity to date.