Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
Approximate, semilocal density functional theory (DFT) suffers from delocalization error that can lead to a paradoxical model of catalytic surfaces that both overbind adsorbates yet are also too stable. We investigate the effect of two widely applied approaches for delocalization error correction, (...
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS)
2019
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| Online Access: | https://hdl.handle.net/1721.1/123204 |