Browsing by Author "Abdelrahman, Omar"

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First-Principle Investigations of C-H bond Activation on Nickel Oxide: Electrochemical Activation of Methane and Oxidative Dehydrogenation of Ethane

Ning, Qianyu; 0000-0002-8733-9896 (2021-12-15)

Computational design of heterogeneous catalysts requires a detailed understanding of reaction mechanisms and the identification of active sites. Over the last decades, density functional theory (DFT) has evolved as the ...