First-principles study of the structural, electronic, and optical properties of the clean and O-deficient ZnAl2O4(110) surfaces

Lahmer, M.A.

doi:10.1016/j.susc.2018.06.012

Cited by 10 publications

(4 citation statements)

References 36 publications

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“…This result is consistent with the data for the isostructural MgAl 2 O 4 , but to the best of our knowledge, there is no available data on the grain boundary energies of ZnAl 2 O 4 . Theoretical calculations show that the surface energy is dependent on the specific surface planes of ZnAl 2 O 4 , and (110) is generally reported as the most stable surface . However, the energy of this plane varies with the termination, temperature, and composition, such that the AlO 2 and ZnAlO 2 terminations show similar energies for stoichiometric compositions, whereas the ZnAlO 2 termination is the most stable under Al-rich (or O-poor) conditions .…”

Section: Introductionmentioning

confidence: 98%

“…Theoretical calculations show that the surface energy is dependent on the specific surface planes of ZnAl 2 O 4 , and (110) is generally reported as the most stable surface. 18 However, the energy of this plane varies with the termination, temperature, and composition, such that the AlO 2 and ZnAlO 2 terminations show similar energies for stoichiometric compositions, whereas the ZnAlO 2 termination is the most stable under Al-rich (or O-poor) conditions. 18 The effect of stoichiometry on the relative energy of the terminations suggests a non-negligible effect on the overall surface energy and possibly grain boundary energy of ZnAl 2 O 4 .…”

Section: Introductionmentioning

confidence: 99%

“…18 However, the energy of this plane varies with the termination, temperature, and composition, such that the AlO 2 and ZnAlO 2 terminations show similar energies for stoichiometric compositions, whereas the ZnAlO 2 termination is the most stable under Al-rich (or O-poor) conditions. 18 The effect of stoichiometry on the relative energy of the terminations suggests a non-negligible effect on the overall surface energy and possibly grain boundary energy of ZnAl 2 O 4 . Moreover, and possibly more importantly, increasing inversion between the tetrahedral and octahedral sites in the spinel would destroy the structural order of such terminations and likely increase the surface and/or grain boundary energy.…”

Section: Introductionmentioning

confidence: 99%

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Site Inversion Induces Thermodynamic Stability against Coarsening in Zinc Aluminate Spinel

et al. 2019

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Experimental thermodynamic and structural informations on surfaces and grain boundaries are of prime relevance for an in-depth understanding and control of microstructural evolution, including the stability of catalytic supports exposed to elevated temperatures. In this work, interfacial energies of quasi-stoichiometric ZnAl2O4 and Al-rich ZnAl2O4 nanoparticles were directly measured by using differential scanning microcalorimetry. The surface and grain boundary energies for ZnAl2O4 were measured to be 1.77 and 0.47 J/m2, respectively, whereas for Al-rich ZnAl2O4, these energies are 1.88 and 0.70 J/m2, respectively. The remarkable increase in grain boundary energy in the Al-rich spinel is observed to improve thermodynamic stability of the nanoparticles, allowing zinc aluminate to resist coarsening even after annealing at 1300 °C, potentially extending lifetime of ZnAl2O4-based catalysts. The 27Al NMR spectra were consistent with the calorimetric results and indicate that compared to the stoichiometric spinel, the higher grain boundary energy in the Al-rich spinel is associated with a rather high degree of site inversion, which was deemed responsible for its stability against coarsening.

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Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Site Inversion Induces Thermodynamic Stability against Coarsening in Zinc Aluminate Spinel

et al. 2019

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“…Recently, AB 2 O 4 spinel oxides, in which A is a divalent metal ion and B is a trivalent metal ion, have gained attention from many research groups 4,[26][27][28][29][30][31] . This interest has led to their applications in water splitting, gas sensing, transparent conducting materials and photocatalysis.…”

Section: Introductionmentioning

confidence: 99%

Physical and Photocatalytic Properties of CeO2/ZnO/ZnAl2O4 Ternary Nanocomposite Prepared by Co-precipitation Method

et al. 2020

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ZnAl 2 O 4 spinel nanoparticles and CeO 2 /ZnO/ZnAl 2 O 4 ternary nanocomposites were synthesized by a co-precipitation method. The structural, morphological, optical properties and chemical compositions of the products were analyzed respectively by X-ray diffraction (XRD), scanning electron microscopy (SEM), diffuse reflectance spectroscopy (DRS) and X-ray fluorescence (XRF) spectroscopy. The optical band gap of ZnAl 2 O 4 spinel nanoparticles was 3.220 eV. When 1.0 mmol Ce(NO 3) 3 •6H 2 O was added to the synthesis reaction, the optical band gap of the obtained ternary nanocomposite was 3.170 eV. The influence of phase composition, optical band gap, oxygen vacancy and specific surface area on photocatalytic activity over CeO 2 /ZnO/ZnAl 2 O 4 ternary nanocomposites was investigated. The CeO 2 /ZnO/ZnAl 2 O 4 nanocomposite prepared with 1.0 mmol Ce(NO 3) 3 •6H 2 O showed the lowest recombination rate of photoexcited electron-hole pairs, the narrowest optical band gap (3.170 eV) and the highest oxygen vacancy concentration or highest Urbatch energy (0.299 eV). These parameters produced the best photocatalytic activity toward methylene blue (MB) under UV irradiation. The CeO 2 /ZnO/ZnAl 2 O 4 ternary nanocomposites exhibited better photocatalytic performance than pure ZnAl 2 O 4 spinel nanoparticles and 100% degradation of aqueous MB solution was achieved within 60 min when using the CeO 2 /ZnO/ZnAl 2 O 4 ternary nanocomposite photocatalyst synthesized with 1.0 mmol Ce(NO 3) 3 •6H 2 O.

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Mixed metal oxide: A new class of catalyst for methanol activation

Mehta

Agarwal

Kenge

et al. 2020

Applied Surface Science

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First-principles study of the structural, electronic, and optical properties of the clean and O-deficient ZnAl2O4(110) surfaces

Cited by 10 publications

References 36 publications

Site Inversion Induces Thermodynamic Stability against Coarsening in Zinc Aluminate Spinel

Site Inversion Induces Thermodynamic Stability against Coarsening in Zinc Aluminate Spinel

Physical and Photocatalytic Properties of CeO2/ZnO/ZnAl2O4 Ternary Nanocomposite Prepared by Co-precipitation Method

Mixed metal oxide: A new class of catalyst for methanol activation

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