Accelerated approach toward predicting coverage-dependent surface free energies on transition-metal surfaces
Equilibrium morphologies of promoted nanoparticles are determined by Wulff constructions, which require surface free energies of promoter-decorated crystal planes as inputs. Computing these surface free energies with density functional theory (DFT) is challenging because of the large configurational...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/179277 |