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What is CO2 Activation on Zinc Oxide Surfaces about?
This document discusses the activation of carbon dioxide over zinc oxide surfaces through localized electrons. It presents a computational study using a hybrid quantum mechanics/molecular mechanics approach to model carbon dioxide adsorption on an oxygen-terminated polar surface of aluminum-doped zinc oxide. Energy profiles are reported for carbon dioxide adsorbing on clean and hydrogen-covered surfaces.
- Author
- Marcelo Dutra
- Language
- EN