First-principles studies of defect behaviour in bismuth germanate von Akande, Salawu Omotayo, Bouhali, Othmane

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Elucidating the Oxidation Mechanisms in Cr2AlB2 Using Density Functional Theory and Thermodynamic Modeling von Omotayo Akande, Salawu, Samanta, Bipasa, Adhikarige, Ushan, Çakır, Deniz

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Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron von Bentria, El Tayeb, Akande, Salawu Omotayo, Ramesh, Abitha, Laycock, Nicholas, Hamer, Wouter, Normand, Mousseau, Becquart, Charlotte, Bouhali, Othmane, El-Mellouhi, Fedwa

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O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defects von Omotayo Akande, Salawu, Chroneos, Alexander, Schwingenschlögl, Udo

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Vacancy formation in MoO3: hybrid density functional theory and photoemission experiments von Akande, Salawu Omotayo, Chroneos, Alexander, Vasilopoulou, Maria, Kennou, Stella, Schwingenschlögl, Udo

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Electronic structure and O vacancy formation/migration in La0.825(Mg/Ca/Ba)0.125CoO3 von Omotayo Akande, Salawu, Gan, Li-Yong, Schwingenschlögl, Udo

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Unlocking the potential of Ni-rich LiNi 0.9 Co 0.1 O 2 cathodes: a DFT investigation of performance-limiting factors von Ikuerowo, Temitayo Ojuetimi, Tomomewo, Olusegun, Akande, Salawu Omotayo

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Unlocking the potential of Ni-rich LiNi0.9Co0.1O2 cathodes: a DFT investigation of performance-limiting factors von Ikuerowo, Temitayo Ojuetimi, Tomomewo, Olusegun, Akande, Salawu Omotayo

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Elucidating the Oxidation Mechanisms in Cr 2 AlB 2 Using Density Functional Theory and Thermodynamic Modeling von Omotayo Akande, Salawu, Samanta, Bipasa, Adhikarige, Ushan, Çakır, Deniz

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Defect formation and migration in MAlB   ( M = Mo ,   W ) and N 2 AlB 2   ( N = Cr ,   Fe ) : A first-principles study von Akande, Salawu Omotayo, Çakır, Deniz

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Searching for the rate determining step of the H2S reaction on Fe (110) surface von Akande, Salawu Omotayo, Bentria, El Tayeb, Bouhali, Othmane, El-Mellouhi, Fedwa

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Controlling surface chemistry of CO reactions on Fe surface by S blocking: A first-principles and microkinetic studies von Akande, Salawu Omotayo, Bentria, El Tayeb, Ramesh, Abitha, Laycock, Nicholas, Bouhali, Othmane, El-Mellouhi, Fedwa

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O vacancy formation in (Pr/Gd)BaCo2O5.5 and the role of antisite defectsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01942d von Omotayo Akande, Salawu, Chroneos, Alexander, Schwingenschlögl, Udo

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O vacancy formation in (Pr/Gd)BaCo 2 O 5.5 and the role of antisite defects von Omotayo Akande, Salawu, Chroneos, Alexander, Schwingenschlögl, Udo

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Exploring the potential and performance constraints of Ni-rich LiNi$$_{0.9}$$Co$$_{0.1}$$O$$_2$$ cathodes for lithium-ion battery application von Ikuerowo, Temitayo Ojuetimi, Salawu, Omotayo Akande, Tomomewo, Olusegun Stanley

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First-principles investigation of mechanical and thermal properties of M Al B ( M = Mo , W ), Cr 2 Al B 2 , and Ti 2 In B 2 von Akande, Salawu Omotayo, Samanta, Bipasa, Sevik, Cem, Çakır, Deniz

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Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation von Chakrabarty, Aurab, Bentria, El Tayeb, Omotayo, Salawu Akande, Bouhali, Othmane, Mousseau, Normand, Becquart, Charlotte S., El Mellouhi, Fedwa

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Capturing the Iron Carburization Mechanisms from the Surface to Bulk von Bentria, El Tayeb, Akande, Salawu Omotayo, Becquart, Charlotte S, Mousseau, Normand, Bouhali, Othmane, El-Mellouhi, Fedwa

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Intrinsic defect processes and O migration in PrBa(Co/Fe)O von Akande, Salawu Omotayo, Boulfrad, Samir, Schwingenschlögl, Udo

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Intrinsic defect processes and O migration in PrBa(Co/Fe) sub(2)O sub(5.5) von Akande, Salawu Omotayo, Boulfrad, Samir, Schwingenschlogl, Udo

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