Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)
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DOI: 10.1016/j.susc.2020.121675
Abstract: Abstract Reaction networks calculated using density functional theory (DFT) play a crucial role in understanding and predicting heterogeneous catalyst performance. However, results obtained using different density functionals can vary significantly. Accordingly, it is important to… read more here.
Keywords: adsorption; density; performance; density functionals ... See more keywords