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The adsorption energy (
, minimum adsorption distance (
) and charge transfer (Qt) between gases and ZrSTe at S and Te sites.
| Gas | Adsorption site | Eads. (eV) | dmin. (Å) | Qt (e) (Mulliken) | Qt (e) (Hirshfeld) |
|---|---|---|---|---|---|
| NO | S | − 0.174 | 2.601 | 0.159 | 0.138 |
| Te | − 0.103 | 2.864 | 0.014 | 0.015 | |
| NO2 | S | − 0.206 | 2.461 | − 0.074 | − 0.089 |
| Te | − 0.354 | 3.237 | − 0.268 | − 0.263 | |
| NH3 | S | − 0.262 | 3.028 | 0.078 | − 0.026 |
| Te | − 0.185 | 3.225 | 0.047 | − 0.051 |
