Comment on "Quantum interference effects in biphenyl dithiol for gas detection" by J. Prasongkit and A. R. Rocha, RSC
Anton Grigoriev1, Hassan Jafri2, Klaus Leifer2
1Condensed Matter Theory Group, Division of Material Theory, Department of Physics and Astronomy, Uppsala University Box 516 SE-751 20 Uppsala Sweden.
RSC Advances
|May 2, 2022
Summary
Calculations of gas molecule binding energies to 1,8-biphenyl-dithiol (BPDT) revealed that NO2 binding energies were too low. This suggests that the binding site on the BPDT molecule may require further optimization for accurate results.
Area of Science:
- Computational chemistry
- Materials science
- Gas adsorption
Background:
- 1,8-biphenyl-dithiol (BPDT) is a molecule of interest for gas adsorption studies.
- Accurate calculation of binding energies is crucial for understanding gas-molecule interactions.
Purpose of the Study:
- To investigate the binding energies of gas molecules adsorbed onto BPDT.
- To identify potential limitations in existing computational models for gas-BPDT interactions.
Main Methods:
- Density Functional Theory (DFT) calculations were employed.
- Binding energies were computed for various gas molecules interacting with BPDT.
Main Results:
- Calculated binding energies for nitrogen dioxide (NO2) were found to be lower than expected.
- The discrepancy is likely due to insufficient optimization of the gas molecule's binding site on the BPDT.
Conclusions:
- The current computational approach may require refinement, particularly regarding site optimization, for accurate NO2 binding energy calculations.
- Further investigation into binding site optimization is recommended for other gas molecules studied in this context.
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