ElectroEnergy - QTNANO - Electrochemical Nitrate and Nitrite Reduction Reaction to Ammonia: Catalytic Aging and Stability of Co3O4 Hexagonal Nanoplates - ACS Appl. Mater. Interfaces, 2026
Description
This dataset presents the primary computational inputs and outputs from the published work Electrochemical Nitrate and Nitrite Reduction Reaction to Ammonia: Catalytic Aging and Stability of Co3O4 Hexagonal Nanoplates (DOI: 10.1021/acsami.6c03616). The data are organized into the following categories: 1) CO3O4_clean_slab: Contains analyses of the pristine Co3O4 surfaces, including geometry optimizations, electronic properties, and surface energetics. 2) Co3O4_adsorbed_molecules: Provides calculations for the adsorbed intermediates involved in the nitrate (NO3RR) reduction reactions to ammonia. This section includes geometry optimizations and thermodynamic profiling of the reaction pathways. 3) Co3O4_bulk: Includes calculations for the crystalline bulk phase of Co3O4, featuring structural optimizations and reference energy evaluations. 4) Isolated_molecules: Contains gas-phase calculations for the isolated atoms and molecular reference species (e.g., NO3, NH3, H2O, H2, HNO3, etc.) necessary for thermodynamic corrections and zero-point energy (ZPE) calculations.