Computational study of h2 catalytic combustion on pd38 cluster model and pd(111) slab model

HIGHLIGHTS

• who: Dabin Qi and colleagues from the School of Applied Technology, University of Science and Technology Liaoning, Anshan, China have published the Article: Computational Study of H2 Catalytic Combustion on Pd38 Cluster Model and Pd(111) Slab Model, in the Journal: Symmetry 2022, 1544 of /2022/
• what: The authors wanted to investigate the effect of particle size on H2 catalytic combustion using DFT calculation. In this work, the exchange-correlation energy was calculated using the Perdew-Burke-Ernzerf (PBE) function with generalized gradient approximation (GGA).

SUMMARY

H2 firstly dissociates into 2 . . .

 



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