A DFT+U study of A-site and B-site substitution in BaFeO3−δ
Literature Information
Zarah Medina Baiyee, Chi Chen
BaFeO3−δ (BFO)-based perovskites have emerged as cheap and effective oxygen electrocatalysts for oxygen reduction reaction at high temperatures. The BFO cubic phase facilitates a high oxygen deficiency and is commonly stabilised by partial substitution. Understanding the electronic mechanisms of substitution and oxygen deficiency is key to rational material design, and can be realised through DFT analysis. In this work an in-depth first principle DFT+U study is undertaken to determine site distinctive characteristics for 12.5%, Y, La and Ce substitutions in BFO. In particular, it is shown that B-site doped structures exhibit a lower energy cost for oxygen vacancy formation relative to A site doping and pristine BFO. This is attributed to the stabilisation of holes in the oxygen sub-lattice and increased covalency of the Fe–O bonds of the FeO6 octahedra in B-site-substituted BFO. Charge analysis shows that A-site substitution amounts to donor doping and consequently impedes the accommodation of other donors (i.e. oxygen vacancies). However, A-site substitution may also exhibit a higher electronic conductivity due to less lattice distortion for oxygen deficiency compared to B-site doped structures. Furthermore, analysis of the local structural effects provides physical insight into stoichiometric expansions observed for this material.
Related Literature
Manipulating dynamics with chemical structure: probing vibrationally-enhanced tunnelling in photoexcited catechol
Jamie D. Young, Dave Townsend, Justyna M. Żurek, Martin J. Paterson, Gareth M. Roberts, Vasilios G. Stavros
DOI: 10.1039/C3CP51108A
Linking interfacial chemistry of CO2 to surface structures of hydrated metal oxide nanoparticles: hematite
Irina V. Chernyshova, Sathish Ponnurangam, Ponisseril Somasundaran
DOI: 10.1039/C3CP44264K
Examination of the chemical behavior of the quercetin radical cation towards some bases
Zoran Marković, Dragan Amić, Dejan Milenković, Jasmina M. Dimitrić-Marković, Svetlana Marković
DOI: 10.1039/C3CP44605K
Raman microspectroscopy and vibrational sum frequency generation spectroscopy as probes of the bulk and surface compositions of size-resolved sea spray aerosol particles
Andrew P. Ault, Defeng Zhao, Carlena J. Ebben, Michael J. Tauber, Franz M. Geiger, Vicki H. Grassian
DOI: 10.1039/C3CP43899F
In situ determination of the surface excess upon electrochemical sulfate adsorption on Au(111) films by surface plasmon resonance
DOI: 10.1039/C3CP44303E
In situ high pressure NMR study of the direct synthesis of NaAlH4
Terry D. Humphries, Derek Birkmire, Bjørn C. Hauback, G. Sean McGrady, Craig M. Jensen
DOI: 10.1039/C3CP50777G
Thermal oxidation of Ni films for p-type thin-film transistors
Jie Jiang, Xinghui Wang, Qing Zhang, Jingqi Li, X. X. Zhang
DOI: 10.1039/C3CP50197C
Effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores
Yi Lin Yang, Yu-Chieh Ho, Yuri A. Dyakov, Wen-Hsin Hsu, Yi-Lun Sun, Wan-Chen Tsai, Wei-Ping Hu
DOI: 10.1039/C3CP44674C
“Benzation” of graphene upon addition of monovalent chemical species
Ivan A. Popov, Yafei Li, Zhongfang Chen, Alexander I. Boldyrev
DOI: 10.1039/C3CP43921F
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)

