QTNANO - First-Principles Study of Chemical Species Adsorption and Solid Electrolyte Interphase Formation on Defective Sodium Metal Anodes - Applied Surface Science, 2026

Description

This dataset contains all raw computational data, electronic structure results, and analysis files associated with the publication. This dataset supports a systematic density functional theory (DFT) investigation of the adsorption of 22 chemical species — including carbonate-based electrolyte solvents (EC, PC, DMC, DEC, EMC), sodium salts (NaClO₄, NaPF₆, NaFSI), gas-phase decomposition products (CO₂, CO, C₂H₄, SO₂, HF), and solid electrolyte interphase (SEI) components (NaF, NaCl, Na₂O, Na₂S, Na₂CO₃, Na₂SO₃, CH₃ONa, C₂H₅ONa, CH₃OCO₂Na) on a defective Na(110) surface model incorporating a pyramidal Na₅ adatom cluster and a multi-atom Na vacancy (5V_Na), within a 4×3 supercell. The data are organized into the following categories: 1. bulk_phase: Bulk bcc Na structural optimization (lattice parameter, energy). 2. Pristine and defective Na(110) 4×3 slab models (surface energy, work function, ECN, DDEC charges, dos). 3. Gas-phase optimizations of all 22 chemical species (binding energies, bond geometries). 4. Lowest-energy adsorption configurations of all 22 species on the defective Na(110) surface (adsorption energies, interaction energies, deformation energies, ddec charges, dos, rmsd, work function, ecn, cdd) and also multiple adsorption sites configuration.

Institutions

• Universidade de São Paulo

  São Paulo, São Paulo

Categories

Funders

• Fundação de Amparo à Pesquisa do Estado de São Paulo

  São Paulo

  Grant ID: 2017/11631-2, 2018/21401-7, 2019/23681-0

Licence