OH formation and H2 adsorption at the liquid water-Pt(111) interfaceElectronic supplementary information (ESI) available: ESI figures and tables as described in the text. This includes a comparison of D2O and H2O thermo-chemistry, an illustration of how we choose t0, an overview of all performed MD simulations, corrections used to get reaction Gibbs free energies, movies showing MD trajectories, the structure of the 9OH and 4O interfaces, surface coverage and second layer water coverage as a fun
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OH formation and H2 adsorption at the liquid water–Pt(111) interface† †Electronic supplementary information (ESI) available: ESI figures and tables as described in the text. This includes a comparison of D2O and H2O thermo-chemistry, an illustration of how we choose t0, an overview of all performed MD simulations, corrections used to get reaction Gibbs free energies, movies showing MD trajectories, the structure of the 9OH and 4O interfaces, surface coverage and second layer water coverage as a
Kristoffersen, Henrik H., Vegge, Tejs, Hansen, Heine Anton
Published in Chemical science (Cambridge) (23.07.2018)
Published in Chemical science (Cambridge) (23.07.2018)
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Insight into the Alkaline Stability of Arylene-Linked Bis-Benzimidazoles and Polybenzimidazoles
Serhiichuk, Dmytro, Patniboon, Tipaporn, Xia, Yifan, Kraglund, Mikkel Rykær, Jensen, Jens Oluf, Hansen, Heine Anton, Aili, David
Published in ACS applied polymer materials (13.01.2023)
Published in ACS applied polymer materials (13.01.2023)
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Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidationElectronic supplementary information (ESI) available: Energy difference between embedding energy and cohesive energy in eV, the distance of TM and N atoms, the magnetic moment and lattice constants a and b of TM-TCNQ in Å. The configurations with DFT energy of the limiting step for the CO oxidation reaction via LH mechanism on Mn-TCNQ. Reaction free ener
Deng, Qingming, Wu, Tiantian, Chen, Guibin, Hansen, Heine Anton, Vegge, Tejs
Year of Publication 14.02.2018
Year of Publication 14.02.2018
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First principles investigation of the activity of thin film Pt, Pd and Au surface alloys for oxygen reductionElectronic supplementary information (ESI) available. See DOI: 10.1039/c5cp00071h
Tripkovic, Vladimir, Hansen, Heine Anton, Rossmeisl, Jan, Vegge, Tejs
Year of Publication 21.04.2015
Year of Publication 21.04.2015
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Molecular understanding of the critical role of alkali metal cations in initiating CO 2 electroreduction on Cu(100) surface
Zhang, Zhichao, Li, Hengyu, Shao, Yangfan, Gan, Lin, Kang, Feiyu, Duan, Wenhui, Hansen, Heine Anton, Li, Jia
Published in Nature communications (19.01.2024)
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Published in Nature communications (19.01.2024)
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The role of nitrogen and sulfur dual coordination of cobalt in Co-N 4− x S x /C single atom catalysts in the oxygen reduction reaction
Haile, Asnake Sahele, Hansen, Heine Anton, Yohannes, Weldegebriel, Mekonnen, Yedilfana Setarge
Published in Sustainable energy & fuels (21.12.2021)
Published in Sustainable energy & fuels (21.12.2021)
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The role of nitrogen and sulfur dual coordination of cobalt in Co-NS/C single atom catalysts in the oxygen reduction reaction
Haile, Asnake Sahele, Hansen, Heine Anton, Yohannes, Weldegebriel, Mekonnen, Yedilfana Setarge
Published in Sustainable energy & fuels (21.12.2021)
Published in Sustainable energy & fuels (21.12.2021)
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Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt 3 Ni(111)
Viswanathan, Venkatasubramanian, Hansen, Heine Anton, Rossmeisl, Jan, Jaramillo, Thomas Francisco, Pitsch, Heinz, Nørskov, Jens K.
Published in Journal of physical chemistry. C (23.02.2012)
Published in Journal of physical chemistry. C (23.02.2012)
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Cation-Coordinated Inner-Sphere CO2 Electroreduction at Au-Water Interfaces
Qin, Xueping, Vegge, Tejs, Hansen, Heine Anton
Published in Meeting abstracts (Electrochemical Society) (28.08.2023)
Published in Meeting abstracts (Electrochemical Society) (28.08.2023)
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Cation-Coordinated Inner-Sphere CO 2 Electroreduction at Au-Water Interfaces
Qin, Xueping, Vegge, Tejs, Hansen, Heine Anton
Published in Meeting abstracts (Electrochemical Society) (28.08.2023)
Published in Meeting abstracts (Electrochemical Society) (28.08.2023)
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