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Dataset for "Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor"

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posted on 2025-01-14, 09:48 authored by Amy WuttkeAmy Wuttke, Alexander BaggerAlexander Bagger

This is all data essential to reproduce the findings of the work "Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor" [1]. It encompasses:

  1. Digitized data of the work of Shibata et al. [2-5]:
    - ShibataPart1-3.csv CCBY-4.0
    - Shibata_Part4.csv CCBY-4.0
  2. The Density Functional Theory (DFT) results obtained from the calculations as described in [1], including a script to calculate the adsorption energies based on these results:
    - slab_ref.db CCBY-4.0
    - gas_ref.db CCBY-4.0
    - slab_ads.db CCBY-4.0
    - DFT_Eads_fromdb_N2_CO2.csv CCBY-4.0
    - DFT_Eads_fromdb_NO_CO.csv CCBY-4.0
    - generate_Eads_csv.py with Copyright © 2024 Technical University of Denmark; BSD-3-Clause
  3. All analysis scripts to reproduce the figures in [1] based on the data mentioned under (1) and (2):
    - plot_Fig1_FigS2.py with Copyright © 2024 Technical University of Denmark; BSD-3-Clause
    - plot_Fig4_FigS6_FigS7.py with Copyright © 2024 Technical University of Denmark; BSD-3-Clause
    - plot_Fig2_FigS3.py with Copyright © 2024 Technical University of Denmark; BSD-3-Clause
    - lib_generate_Eads.py with Copyright © 2024 Technical University of Denmark; BSD-3-Clause
    - lib_DFTShibata.py with Copyright © 2024 Technical University of Denmark; BSD-3-Clause

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[1] Amy Wuttke, Alexander Bagger. Predicting Electrocatalytic Urea Synthesis Using a Two-dimensional Descriptor, 16 July 2024, PREPRINT (Version 1) available at Research Square [https://doi.org/10.21203/rs.3.rs-4749942/v1].

[2] M. Shibata, K. Yoshida, and N. Furuya, “Electrochemical synthesis of urea at gas-diffusion electrodes. 1. Simultaneous reduction of carbon dioxide and nitrite ions at Zn catalysts; Gas kakusan denkyoku wo mochiita nyoso denkai gosei. 1. Aen shokubaijo deno nisanka tanso to ashosan ion no doji kangen,” Denki Kagaku Oyobi Kogyo Butsuri Kagaku (Electrochemistry and Industrial Physical Chemistry), vol. 64, 1996, doi: https://doi.org/10.5796/kogyobutsurikagaku.64.1068.

[3] M. Shibata, K. Yoshida, and N. Furuya, “Electrochemical synthesis of urea at gas-diffusion electrodes: Part II. Simultaneous reduction of carbon dioxide and nitrite ions at Cu, Ag and Au catalysts,” Journal of Electroanalytical Chemistry, vol. 442, no. 1–2, pp. 67–72, Jan. 1998, doi: 10.1016/S0022-0728(97)00504-4.


[4] M. Shibata, K. Yoshida, and N. Furuya, “Electrochemical Synthesis of Urea at Gas‐Diffusion Electrodes: III. Simultaneous Reduction of Carbon Dioxide and Nitrite Ions with Various Metal Catalysts,” Journal of The Electrochemical Society, vol. 145, no. 2, pp. 595–600, Feb. 1998, doi: 10.1149/1.1838309.

[5] M. Shibata, K. Yoshida, and N. Furuya, “Electrochemical Synthesis of Urea at Gas‐Diffusion Electrodes: IV. Simultaneous Reduction of Carbon Dioxide and Nitrate Ions with Various Metal Catalysts,” Journal of The Electrochemical Society, vol. 145, no. 7, pp. 2348–2353, Jul. 1998, doi: 10.1149/1.1838641.



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