Computational Chemistry#Surface Adsorption, DLPNO-MP2, Computational Modeling🔬 ResearchAnalyzed: Jan 3, 2026 18:25
DLPNO-MP2 for Surface Adsorption at Thermodynamic Limit
Analysis
This paper applies periodic DLPNO-MP2 to study CO adsorption on MgO(001) at various coverages, addressing the computational challenges of simulating dense surface adsorption. It validates the method against existing benchmarks in the dilute regime and investigates the impact of coverage density on adsorption energy, demonstrating the method's ability to accurately model the thermodynamic limit and capture the weakening of binding strength at high coverage, which aligns with experimental observations.
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.
Reference
“The study demonstrates the efficacy of periodic DLPNO-MP2 for probing increasingly sophisticated adsorption systems at the thermodynamic limit.”