Computational Data for "Decoupling the Impact of Electronic Structure and Electrode Wettability of Functionalized Iron Phthalocyanine Catalysts for Electrochemical Nitrate Reduction to Ammonia"

This dataset summarizes the Density Functional Theory (DFT) results in the publication "Decoupling the Impact of Electronic Structure and Electrode Wettability of Functionalized Iron Phthalocyanine Catalysts for Electrochemical Nitrate Reduction to Ammonia". Furthermore, the analysis and plotting scripts to reproduce Figures 4a-c are included.The following files are included:In folder "db":FePc_groups_ref.db CCBY-4.0<br>Database containing "empty" reference Fe-Phthalocyanine (FePc) structures with different functional groups.FePc_groups_ads.db CCBY-4.0<br>Database containing the FePc structures with adsorbates.gas_ref.db CCBY-4.0<br>Database containing the molecular referencesPython scripts:plot_Fig4a_reactionpath.py with Copyright © 2025 Technical University of Denmark; BSD-3-Clause<br>Reaction path for Nitrate reduction (NO3RR) on all FePcs with functional groups, reproducing Figure 4a.plot_Fig4b_Ediff.py with Copyright © 2025 Technical University of Denmark; BSD-3-Clause<br>Differences in total DFT energies per adsorbate dependent on the functional group, compared with FePc; reproducing Figure 4b.plot_Figure4c_FunctionalGroups_HOMOLUMOvsEvac.py with Copyright © 2025 Technical University of Denmark; BSD-3-Clause<br>HOMO/LUMO levels for the FePc catalysts with different functional groups; reproducing Figure 4c.lib_plot_reactionpath.py with Copyright © 2025 Technical University of Denmark; BSD-3-Clause<br>Function definitions for plot_Fig4a_reactionpath.pylib_MPc.py with Copyright © 2025 Technical University of Denmark; BSD-3-Clause<br>Function definitions for plot_Fig4a_reactionpath.py, plot_Fig4b_Ediff.pyIn folder "figures":<br>Resulting figures 4a-c when running the python scripts. CCBY-4.0<br>