Raw Data and Data Analysis Methods for manuscript:Breaking Established Reactivity Trends with Single-Atom Alloys

dataset

posted on 2025-03-10, 20:17 authored by Yicheng Wang, Weitian Li, Ho-Yi Lam, Romain Réocreux, Julia Schumann, Ryan Hannagan, Volkan Çınar, Avery S. Daniels, Angelos Michaelides, Prashant Deshlahra, Nathaniel M. Eagan, Michail Stamatakis, Charles SykesCharles Sykes

This item includes all the data presented in the main text and SI. It contains the raw data for surface science (including the raw data used in the TPD analysis in the OPJU file), the raw data for flow reactor studies, and the raw data for DFT and GT-KMC simulations. Additionally, it includes a data analysis guide detailing how the raw data was analyzed and converted into the data presented in the main text and SI.

Funding

Y.W., R.T.H., V.C., A. S. D., and E.C.H.S. acknowledge funding from the Division of Chemical Science, Office of Basic Energy Science, CPIMS Program, US Department of Energy, under Grant DE-SC 0004738. J.S. was supported by a Feodor Lynen Fellowship of the Alexander von Humboldt Foundation. Some of the computational resources were granted via our membership in the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202, EP/R029431). This work used the UK Materials and Molecular Modelling Hub for computational resources, MMM Hub, which is partially funded by EPSRC (EP/P020194 and EP/T022213/1). M.S., W.L, and R.R. would like to acknowledge the use of the University of Oxford Advanced Research Computing (ARC) facility in carrying out part of this work

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TPD methods flow reactor results KMC data DFT data support

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CC BY 4.0

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