Search Results - "Pettersson, Lars G.M."

The electrocatalytic properties of doped TiO2 by Karlsson, Rasmus K.B., Cornell, Ann, Pettersson, Lars G.M.

“…[Display omitted] •38 dopants screened for activity and selectivity of OER and ClER on TiO2•All first, second and third row transition metals included in…”
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Nature and Distribution of Stable Subsurface Oxygen in Copper Electrodes During Electrochemical CO2 Reduction by Cavalca, Filippo, Ferragut, Rafael, Aghion, Stefano, Eilert, André, Diaz-Morales, Oscar, Liu, Chang, Koh, Ai Leen, Hansen, Thomas W, Pettersson, Lars G. M, Nilsson, Anders

“…Oxide-derived copper (OD-Cu) electrodes exhibit higher activity than pristine copper during the carbon dioxide reduction reaction (CO2RR) and higher…”
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The structure of water; from ambient to deeply supercooled by Pettersson, Lars G.M., Nilsson, Anders

“…Here we discuss the structure of water in terms of a temperature-dependent balance between two classes of hydrogen-bonded structures. At high and down to…”
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Ti atoms in Ru0.3Ti0.7O2 mixed oxides form active and selective sites for electrochemical chlorine evolution by Karlsson, Rasmus K.B., Hansen, Heine A., Bligaard, Thomas, Cornell, Ann, Pettersson, Lars G.M.

“…The electrocatalytic properties of the (1 1 0) surface of Ru-doped TiO2, Ti-doped RuO2 and the industrially important Dimensionally Stable Anode (DSA)…”
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A Chemical View on X‐ray Photoelectron Spectroscopy: the ESCA Molecule and Surface‐to‐Bulk XPS Shifts by Delesma, Francisco A., Van den Bossche, Maxime, Grönbeck, Henrik, Calaminici, Patrizia, Köster, Andreas M., Pettersson, Lars G. M.

“…In this paper we remind the reader of a simple, intuitive picture of chemical shifts in X‐ray photoelectron spectroscopy (XPS) as the difference in chemical…”
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The local structure of water from combining diffraction and X-ray spectroscopy by Pettersson, Lars G.M., Takahashi, Osamu

“…We build a large (~3400 structures) library of X-ray absorption (XAS) and X-ray emission (XES) spectra computed at high level, which together with their…”
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Theoretical study of the X-ray natural circular dichroism of some crystalline amino acids by Takahashi, Osamu, Kimoto, Mai, Pettersson, Lars G.M.

“…[Display omitted] •Theoretical procedure of XNCD spectra was developed with DFT.•XNCD spectra of alanine and serine were calculated.•Cluster models…”
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Liquid water structure from X-ray absorption and emission, NMR shielding and X-ray diffraction by Zhovtobriukh, Iurii, Cabral, Benedito J. C., Corsaro, Carmelo, Mallamace, Domenico, Pettersson, Lars G. M.

“…Here we investigate to what extent X-ray absorption (XAS) and emission (XES) spectroscopy, the oxygen-oxygen radial distribution function and σ( 1 H) and σ( 17…”
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High resolution X-ray emission spectroscopy of water and its assignment based on two structural motifs by Tokushima, Takashi, Harada, Yoshihisa, Horikawa, Yuka, Takahashi, Osamu, Senba, Yasunori, Ohashi, Haruhiko, Pettersson, Lars G.M., Nilsson, Anders, Shin, Shik

“…We evaluate proposed interpretations of previous X-ray emission spectroscopy (XES) data on liquid water. The split peak in the lone-pair orbital region has…”
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Complementarity between high-energy photoelectron and L-edge spectroscopy for probing the electronic structure of 5d transition metal catalysts by Anniyev, Toyli, Ogasawara, Hirohito, Ljungberg, Mathias P, Wikfeldt, Kjartan T, MacNaughton, Janay B, Näslund, Lars-Ake, Bergmann, Uwe, Koh, Shirlaine, Strasser, Peter, Pettersson, Lars G M, Nilsson, Anders

“…We demonstrate the successful use of hard X-ray photoelectron spectroscopy (HAXPES) for selectively probing the platinum partial d-density of states (DOS) in a…”
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The structural origin of anomalous properties of liquid water by Nilsson, Anders, Pettersson, Lars G. M.

“…Water is the most common liquid in nature, with unusual properties that could be linked to the peculiar hydrogen-bonding network holding the molecules…”
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On the initial and final state rules for predicting near-edge X-ray absorption intensities by Yang, Li, Ågren, Hans, Pettersson, Lars G.M, Carravetta, Vincenzo

“…Quantum chemical calculations for the first strong core-to-π* transition in a series of carbonyl compounds are analysed for the purpose of testing the initial…”
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Perspective on the structure of liquid water by Nilsson, A., Pettersson, L.G.M.

“…Liquid water can be described in a fluctuating inhomogeneous picture with two local structural motifs that are spatially separated. At ambient temperatures…”
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Subsurface Oxygen in Oxide-Derived Copper Electrocatalysts for Carbon Dioxide Reduction by Eilert, André, Cavalca, Filippo, Roberts, F. Sloan, Osterwalder, Jürg, Liu, Chang, Favaro, Marco, Crumlin, Ethan J, Ogasawara, Hirohito, Friebel, Daniel, Pettersson, Lars G. M, Nilsson, Anders

“…Copper electrocatalysts derived from an oxide have shown extraordinary electrochemical properties for the carbon dioxide reduction reaction (CO2RR). Using in…”
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Calibrating TDDFT Calculations of the X‑ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange by Fransson, Thomas, Pettersson, Lars G. M.

“…The structure and dynamics of liquid water continue to be debated, with insight provided by, among others, X-ray emission spectroscopy (XES), which shows a…”
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Hydrogen Evolution Linked to Selective Oxidation of Glycerol over CoMoO4—A Theoretically Predicted Catalyst by Yu, Xiaowen, Araujo, Rafael B., Qiu, Zhen, Campos dos Santos, Egon, Anil, Athira, Cornell, Ann, Pettersson, Lars G. M., Johnsson, Mats

“…Electrochemical valorization of biomass waste (e.g., glycerol) for production of value‐added products (such as formic acid) in parallel with hydrogen…”
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Electrocatalytic Glycerol Oxidation with Concurrent Hydrogen Evolution Utilizing an Efficient MoOx/Pt Catalyst by Yu, Xiaowen, dos Santos, Egon Campos, White, Jai, Salazar‐Alvarez, Germán, Pettersson, Lars G. M., Cornell, Ann, Johnsson, Mats

“…Glycerol electrolysis affords a green and energetically favorable route for the production of value‐added chemicals at the anode and H2 production in parallel…”
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Ni 2p–3d photoabsorption and strong charge transfer satellites in divalent Ni complexes with molecular ligands. Evaluation of π-back donation based on the density functional theory approach by Pettersson, Lars G.M, Hatsui, Takaki, Kosugi, Nobuhiro

“…Density functional theory within a transition potential approach (DFT-TP) is applied to interpret remarkably strong π-type MLCT (metal-to-ligand charge…”
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Evaluating the Impact of the Tamm–Dancoff Approximation on X‑ray Spectrum Calculations by Fransson, Thomas, Pettersson, Lars G. M.

“…The impact of the Tamm–Dancoff approximation (TDA) for time-dependent density functional theory (TDDFT) calculations of X-ray absorption and X-ray emission…”
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MO and DFT approaches to the calculation of X-ray absorption/emission spectra of nitrogen atom adsorbed on Cu(100) by Triguero, Luciano, Pettersson, Lars G.M.

“…X-ray emission/absorption spectra are calculated for nitrogen chemisorbed on cluster models (up to Cu61) of the four-fold hollow site in the Cu(100) surface…”
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