Theoretical study of (TM)FeO3 (TM = 3d transition metals) molecular clusters

Majid, Abdul; Zahid, Sunbul; Khan, Salah Ud‐Din; Khan, Shahab Ud‐Din

doi:10.1007/s11051-020-04854-2

Cited by 5 publications

(4 citation statements)

References 67 publications

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“…The Fe-O distances were ranging from 1.65 to 1.87 Å in the (Fe 2 O 3 ) 1 , from 1.73 to 1.83 Å in the (Fe 2 O 3 ) 2 and from 1.69 to 1.99 Å in the (Fe 2 O 3 ) 3 (tableS2). These geometries and Fe-O distances compared well with previous works[75][76][77][78][79], providing a good starting point for the rest of the calculations. Furthermore, we evaluated the oxidation state of iron in the free-standing clusters.…”

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confidence: 79%

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Understanding and optimizing the sensitization of anatase titanium dioxide surface with hematite clusters

Asikainen,

Alatalo,

Huttula

et al. 2024

J. Phys.: Condens. Matter

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The presence of hematite (Fe2O3) clusters at low coverage on titanium dioxide (TiO2) sur-face has been observed to enhance photocatalytic activity, while excess loading of hematite isdetrimental. We conduct a comprehensive density functional theory study of Fe2O3 clustersadsorbed on the anatase TiO2 (101) surface to investigate the effect of Fe2O3 on TiO2. Ourstudy shows that TiO2 exhibits improved photocatalytic properties with hematite clusters atlow coverage, as evidenced by a systematic study conducted by increasing the number of clusteradsorbates. The adsorption of the clusters generates impurity states in the band gap improvinglight absorption and consequently affecting the charge transfer dynamics. Furthermore, thepresence of hematite clusters enhances the activity of TiO2 in the hydrogen evolution reaction.The Fe valence mixing present in some clusters leads to a significant increase in H2 evolution ratecompared with the fixed +3 valence of Fe in hematite. We also investigate the effect of oxygendefects and find extensive modifications in the electronic properties and local magnetism of theTiO2 -Fe2O3 system, demonstrating the wide-ranging effect of oxygen defects in the combinedsystem.

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confidence: 79%

“…B and 3.60 µ B , suggesting co-existence of Fe 2+ and Fe 3+ oxidation states[79]. Bader charges of 1.08 e and 1.46 e supported the presence of mixed-valence Fe[80].…”

mentioning

confidence: 85%

Understanding and optimizing the sensitization of anatase titanium dioxide surface with hematite clusters

Asikainen,

Alatalo,

Huttula

et al. 2024

J. Phys.: Condens. Matter

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“…Transition-metal (TM) nanoclusters have been widely studied due to their potential applications in catalysis [1][2][3], www.videleaf.com photoluminescence [4], photonics [5], magnetism [4], chirality [6], and the design of new materials [7,8]. Cu is a 3d TM with several oxidation states [9,10], which explains its reactivity and confers many interesting physical and chemical properties [9,10].…”

Section: Introductionmentioning

confidence: 99%

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Castillo-Quevedo¹,

Buelna-García²,

Paredes-Sotelo³

et al. 2022

Which Factors Contribute to Innovative Performance? A Case Study Applied to the Food and Beverage Industry

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performed calculations and analysis, drafted the manuscript, and performed the data analyses, AdNDP; S.P.: performed calculations and analysis, drafted the manuscript, performed the data analyses, investigation, and revised and wrote the manuscript; J.L.C.: conception of the study, software development, design and validation, performed calculations and analysis, drafted the manuscript, performed the data analyses, investigation, resources, and revised and wrote the manuscript. All authors have read and agreed to the published version of the manuscript.

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“…Transition-metal (TM) nanoclusters have been widely studied due to their potential applications in catalysis [ 1 , 2 , 3 ], photoluminescence [ 4 ], photonics [ 5 ], magnetism [ 4 ], chirality [ 6 ], and the design of new materials [ 7 , 8 ]. Cu is a 3d TM with several oxidation states [ 9 , 10 ], which explains its reactivity and confers many interesting physical and chemical properties [ 9 , 10 ].…”

Section: Introductionmentioning

confidence: 99%

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

et al. 2021

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In this study, we report the lowest energy structure of bare Cu13 nanoclusters as a pair of enantiomers at room temperature. Moreover, we compute the enantiomerization energy for the interconversion from minus to plus structures in the chiral putative global minimum for temperatures ranging from 20 to 1300 K. Additionally, employing nanothermodynamics, we compute the probabilities of occurrence for each particular isomer as a function of temperature. To achieve that, we explore the free energy surface of the Cu13 cluster, employing a genetic algorithm coupled with density functional theory. Moreover, we discuss the energetic ordering of isomers computed with various density functionals. Based on the computed thermal population, our results show that the chiral putative global minimum strongly dominates at room temperature.

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Theoretical study of (TM)FeO3 (TM = 3d transition metals) molecular clusters

Cited by 5 publications

References 67 publications

Understanding and optimizing the sensitization of anatase titanium dioxide surface with hematite clusters

Understanding and optimizing the sensitization of anatase titanium dioxide surface with hematite clusters

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

Effects of Temperature on Enantiomerization Energy and Distribution of Isomers in the Chiral Cu13 Cluster

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