Microkinetics of CO2 hydrogenation to methanol on In2O3-supported Ni-In clusters Dataset

Dataset:

Structures for the mechanism of CO2 conversion to methanol and CO on Ni2In6 and Ni6In2-In2O3.

Repository layout:

./

├── Ni2In6/ # Mechanism on Ni₂In₆

│ ├── 1_h2_to_2h/

│ │ ├── is/ # Initial state

│ │ ├── ts/ # Transition state

│ │ └── fs/ # Final state

│ ├── 2_2h_o_to_oh_h/

│ └── ...

└── Ni6In2/ # Mechanism on Ni₆In₂ (same structure)

└── ...

Scope:

Each subfolder encodes one elementary step in the reaction network and corresponds to the numbering in Figure 2 of the manuscript.

The folder name also gives a mnemonic reaction label (e.g., 1_h2_to_2h). Common tokens: g = gas‑phase species (e.g., h2g, cog).

For surface elementary reaction steps initial, transition and final states are given.

For adsorption/desorption, the structure of the adsorbate is given under./adsorbate_state.

Each subfolder contains the structure in .xyz format.