(218d) First-Principles-Derived Structure-Energy Relationship for Surface Oxides
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Monday, October 30, 2017 - 4:00pm-4:15pm
Herein, we show that the systematic reduction of Kohn-Sham equations via the Harris energy functional leads to a simple structure-energy relationship involving only interatomic distances and coordination numbers for systems, in which angular dependence of energy is not important. The model reproduces the functional dependence of the metal cohesive energy on geometric characteristics, and its connection to molecular orbital theory allows generalizations to surface oxides. We assess the model performance for CoxOy/Pt(111) monolayer structures and investigate the transferability of its parameters.