Insight into MgO-supported NiO reactivity from atomic-scale electronegativity for oxygen carrier design and catalyst production applications

Understanding the electronic effect of support on NiO reduction and correlating a descriptor of support material to its reactivity plays an important role in the optimal design of supported NiO with its broad range of applications such as in chemical looping processes used as oxygen carrier, or in catalyst preparation to fabricate supported Ni catalysts. In this work, we investigate the effect of MgO support and its interplay with oxygen vacancies on the energetics of the hydrogen-adsorbed state of NiO, using periodic density functional theory. We compare the effect of MgO with TiO2 supports to establish a descriptive framework for identifying the appropriate support material for an enhanced and optimal design of supported NiO.