DLPNO-MP2 for Surface Adsorption at Thermodynamic Limit
Analysis
Key Takeaways
- •Periodic DLPNO-MP2 is used to study CO adsorption on MgO(001).
- •The method accurately models the thermodynamic limit.
- •Adsorption energy decreases with increasing CO coverage, matching experimental observations.
“The study demonstrates the efficacy of periodic DLPNO-MP2 for probing increasingly sophisticated adsorption systems at the thermodynamic limit.”