Effect of transition metal doping on Cr–Ru alloys using first principles approach

Mnisi, Bhila Oliver; Benecha, Evans M.; Chauke, Hasani; Ngoepe, Phuti E.; Tibane, Meriam Malebo

doi:10.1007/s12034-020-02084-9

Cited by 9 publications

(13 citation statements)

References 29 publications

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“…Bimetallic catalytic systems, combining well-defined compositions of noble metals and economical metals, offer a potential platform despite the complicated surface modification process . Transition metals, especially the 3d group (Fe, Co, and Ni), are exceptionally well-suited candidates for bimetallic catalysts due to the distinctive energy levels of their unsaturated 3d orbitals, differing from those of Pd 4d and 5d orbitals. − Consequently, the presence of transition metals enhances the adsorption and activation of reactant molecules on the Pd surface, facilitating desired chemical reactions. − For instance, PtFe, PtCo, and PtNi bimetallic catalysts show superior performance in the oxygen reduction reaction (ORR) compared to pure Pt. − Cai et al demonstrated the shifts in the d-band center compared to pure Pt by introduction of Pt-3dTMs bimetallic catalysts, resulting in improved propane activation activity …”

Section: Introductionmentioning

confidence: 99%

Boosted Light Alkane Deep Oxidation via Metal Bond Length Modulation-Induced C–C Bond Preferential Activation

Xia,

Jian,

Liu

et al. 2024

Environ. Sci. Technol.

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Light alkanes (LAs), typical VOCs existing in both stationary and mobile sources, pose significant environmental concerns. Although noble metal catalysts demonstrate strong C−H bond activation, their effectiveness in degrading LAs is hindered by inherent challenges, including poor chemical stability and water resistance. Here, from a new perspective, we propose a feasible strategy that adjusting the metal bond lengths within Pd clusters through partial substitution of smaller radius 3d transition metals (3dTMs) to prioritize the activation of low-energy C−C bonds within LAs. Benefiting from this, PdCo/CeO 2 exhibits exceptional catalytic performance in propane degradation due to their high capacity for C−C cleavage stemming from the shorter Pd−Co length (2.51 Å) and lower coordination number (1.73), boosting the activation of α-H and β-H of propane simultaneously and accelerating the mobility of postactivated oxygen species to prevent Pd center deep oxidation. The presence of 3dTMs on Pd clusters improves the redox and charge transfer ability of catalysts, resulting in an amplified generation of oxygen vacancies and facilitating the adsorption and activation of reactants. Mechanistic studies and DFT calculations suggest that the substitution of 3dTMs significantly accelerate C−C bond cleavage within C3 intermediates to generate the subsequent C2 and C1 intermediates, suppressing the generation of harmful byproducts.

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Section: Introductionmentioning

confidence: 99%

Boosted Light Alkane Deep Oxidation via Metal Bond Length Modulation-Induced C–C Bond Preferential Activation

Xia,

Jian,

Liu

et al. 2024

Environ. Sci. Technol.

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“…Other structures were deemed unstable but could potentially be stabilized through doping. Subsequently, many researchers have focused on investigating Cr-Ru alloys and modifying them with various 3d-transition metals [22][23][24][25]. The use of 3d-transition metal in Ru based alloys stems from their cost-effectiveness [26] and the magnetic characteristics, particularly notable in Cr, Mn, and Fe.…”

Section: Introductionmentioning

confidence: 99%

“…Additionally, these metals generally exhibit higher melting points in comparison to main group metals [27] and possess relatively low densities [28]. Elements such as Ni, Co, Mn, Cu, Ti, Fe, and V have been noted for their ability to enhance the dehydrogenation properties of Magnesium hydride [29], enhance thermodynamic stability [23], and augment room temperature ductility in various materials [30]. The bonding behavior in transition metals is shaped by the contribution of both outermost and inner shell electrons [27].…”

Section: Introductionmentioning

confidence: 99%

“…In a study by Mnisi et al [23], it was observed that the stability of RuCr 3 and CrRu 3 alloys in the A15 phase can be enhanced by introducing manganese under different concentrations. Furthermore, an examination of A15 Ru-based 3d transition metals revealed thermodynamic stability and high magnetic moment in the Mn 3 Ru whilst, other alloys were found to be structurally unstable, attributed to positive heats of formation [32].…”

Section: Introductionmentioning

confidence: 99%

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Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

Mnisi,

Benecha,

Tibane

2024

Mater. Res. Express

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We present the structural, elastic, electronic, magnetic, and phonon properties of D0c X3Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) alloys in their respective ground-states at zero pressure using first-principles density functional theory (DFT). The calculated heat of formation for Sc3Ru, Ti3Ru, V3Ru, Mn3Ru, and Zn3Ru are negative, signifying their thermodynamic stability. Meanwhile, we find that Sc3Ru, V3Ru, Mn3Ru, Co3Ru, Ni3Ru, Cu3Ru and Zn3Ru alloys are mechanically stable. The electronic properties indicate a metallic nature in all the X3Ru alloys due to valence-conduction band overlap at the Fermi energy. Additionally, the phonon dispersion curves suggest that Cr3Ru, Fe3Ru, Ni3Ru, Cu3Ru, and Zn3Ru are dynamically stable. These results provide a comprehensive overview of the stability, electronic, and mechanical properties of D0c Zn3Ru structures, suggesting their suitability for engineering novel alloys in high-temperature structural applications.

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“…Additionally, these metals typically has higher melting points compared to main group metals [30] and exhibit relatively low densities [31]. Elements such as Ni, Co, Mn, Cu, Ti, Fe, and V are acknowledged for their ability to enhance the dehydrogenation properties of magnesium hydride [32], improve thermodynamic stability [33], and augment room temperature ductility in various materials [34]. The bonding characteristics in transition metals are influenced by the contributions of both outermost and inner shell electrons.…”

Section: Introductionmentioning

confidence: 99%

ZrN doped with 3d transition metals: a computational investigation of main physical properties for high-temperature structural applications

Mnisi,

Tibane

2024

Mater. Res. Express

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In the present study, ab initio density functional theory calculations were used to assess the effect of first-row transition metals (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) on the stability of Zr0.5N0.5 nitrides. Specifically, the structural, mechanical, and electronic properties were studied to evaluate their applicability in high-temperature structural applications such as coating. The heat of formation for all X-doped Zr0.5N0.5 ternaries were found to be lower than that of the undoped Zr0.5N0.5. Specifically, Mn-doped Zr0.5N0.5 was observed to be the most thermodynamically stable structure, due to its lowest heat of formation. The density of states for both the undoped and doped Zr0.5N0.5 nitrides indicated full metallic behavior and observed that doping with 3d-transition metals reduce the density of states at the Fermi energy, thereby enhancing the electronic stability. Furthermore, mechanical stability was observed in these nitrides with increased melting temperatures expect for Zr0.5N0.5 doped Ti. Since Zr0.5N0.5 doped with X is thermodynamically, electronically, and mechanically stable, they are deemed suitable for high-temperature structural applications especially Zr0.5N0.5 doped Mn.

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Effect of transition metal doping on Cr–Ru alloys using first principles approach

Cited by 9 publications

References 29 publications

Boosted Light Alkane Deep Oxidation via Metal Bond Length Modulation-Induced C–C Bond Preferential Activation

Boosted Light Alkane Deep Oxidation via Metal Bond Length Modulation-Induced C–C Bond Preferential Activation

Investigation of the thermodynamic, structural, electronic, mechanical and phonon properties of D0c Ru-based intermetallic alloys: an ab-initio study

ZrN doped with 3d transition metals: a computational investigation of main physical properties for high-temperature structural applications

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