Dataset Information

Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni_1-y-zFe_yCr_zO_x.

ABSTRACT: High-throughput characterization by soft X-ray absorption spectroscopy (XAS) and electrochemical characterization is used to establish a correlation between electronic structure and catalytic activity of oxygen evolution reaction (OER) catalysts. As a model system a quasi-ternary materials library of Ni_1-y-zFe_yCr_zO_x was synthesized by combinatorial reactive magnetron sputtering, characterized by XAS, and an automated scanning droplet cell. The presence of Cr was found to increase the OER activity in the investigated compositional range. The electronic structure of Ni^II and Cr^III remains unchanged over the investigated composition spread. At the Fe L-edge a linear combination of two spectra was observed. These spectra were assigned to Fe^III in O_h symmetry and Fe^III in T_d symmetry. The ratio of Fe^III O_h to Fe^III T_d increases with the amount of Cr and a correlation between the presence of the Fe^III O_h and a high OER activity is found.

SUBMITTER: Schwanke C

PROVIDER: S-EPMC5347035 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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Publications

Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni1-y-zFeyCrzOx.

Schwanke Christoph C Stein Helge Sören HS Xi Lifei L Sliozberg Kirill K Schuhmann Wolfgang W Ludwig Alfred A Lange Kathrin M KM

Scientific reports 20170313

High-throughput characterization by soft X-ray absorption spectroscopy (XAS) and electrochemical characterization is used to establish a correlation between electronic structure and catalytic activity of oxygen evolution reaction (OER) catalysts. As a model system a quasi-ternary materials library of Ni1-y-zFeyCrzOx was synthesized by combinatorial reactive magnetron sputtering, characterized by XAS, and an automated scanning droplet cell. The presence ...[more]

PMID: 28287134

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Project description:A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB24 - (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB24 - (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB24 - cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that almost one electron on the transition-metal atoms transfers to the boron atoms. The electron localization function (ELF) of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB24 - (M = Sc, Ti, V, Cr, and Ni) is weaker than that of MB24 - (M = Mn, Fe, and Co), and there is no obvious covalent bond between doped metal and B atoms. The spin density and spin population analyses reveal that open-shell MB24 - (M = Ti, Cr, Fe, and Ni) has different spin characteristics which are expected to lead to interesting magnetic properties and potential applications in molecular devices. The polarizability of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) shows that MB24 - (M = Mn, Fe, and Co) has larger first hyperpolarizability, indicating that MB24 - (M = Mn, Fe, and Co) has a strong nonlinear optical response. Hence, MB24 - (M = Mn, Fe, and Co) might be considered as a promising nonlinear optical boron-based nanomaterial. The calculated spectra indicate that MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.

Dataset Information

Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni_1-y-zFe_yCr_zO_x.

Publications

Correlating Oxygen Evolution Catalysts Activity and Electronic Structure by a High-Throughput Investigation of Ni<sub>1-y-z</sub>Fe<sub>y</sub>Cr<sub>z</sub>O<sub>x</sub>.

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