Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface models

Literature Information

Publication Date 2022-08-11
DOI 10.1039/D2CP02455A
Impact Factor 3.676
Authors

Elena R. Remesal, Ángel Morales-García


View Original

Abstract

C-Doping of titania nanoparticles is analyzed by using all-electron density functional theory-based calculations considering the (TiO2)84 nanoparticle as a realistic representative of nanoparticles in the scalable regime. Several sites are evaluated including substituting oxygen (CO) and titanium (CTi) sites as well as interstitial (Ci) situations. The formation energy of such a doped structure is studied as a function of the oxygen chemical potential (or oxygen partial pressure). Our calculations predict that low partial oxygen pressure favors the formation of C-doped (TiO2)84 NPs at oxygen and interstitial sites. For the former, the most stable situation is for O sites at the inner part of the nanoparticle. Interestingly, the substitution of O by C at facet sites requires formation energies as those reported in previous studies where the bulk anatase and surfaces models were considered. However, C-doping – at other low coordinated sites not presented in extended models – is even more favorable which shows the need to employ more realistic models for nanostructures involved in photocatalytic processes.

Related Literature

Tuning the structural stability and spin-glass behavior in α-MnO2 nanotubes by Sn ion doping

Zhiwei Hu, Hong-Ji Lin, Chien-Te Chen

2022-04-27 Paper

DOI: 10.1039/D1CP05459G

Identification of DNA nucleotides by conductance and tunnelling current variation through borophene nanogaps

Milan Kumar Jena, Biswarup Pathak

2022-08-19 Paper

DOI: 10.1039/D2CP02093A

N-doped engineering of a high-voltage LiNi0.5Mn1.5O4 cathode with superior cycling capability for wide temperature lithium–ion batteries

Mingzhu Li, Qingping Li, Maofeng Hu, Yongxu Du, Zhipeng Duan, Hongguang Fan, Yongpeng Cui, Shuang Liu, Yongcheng Jin, Wei Liu

2022-03-30 Paper

DOI: 10.1039/D2CP00835A

Probing the mechanisms of enhanced crystallisation of APS in the presence of ultrasound

Peter R. Birkin, Jack J. Youngs, Tadd T. Truscott, Silvana Martini

2022-05-04 Paper

DOI: 10.1039/D1CP05701D

Temperature dependence in fast-atom diffraction at surfaces

2022-05-09 Paper

DOI: 10.1039/D2CP00829G

Doping of the Mn vacancy of Mn2B2 with a single different transition metal atom as the dual-function electrocatalyst

Jing Xu, Shijun Luo, Bin Xu, Jing Zhang, Fei Wang

2022-08-10 Paper

DOI: 10.1039/D2CP02209E

Two-dimensional IV–VA3 monolayers with enhanced charge mobility for high-performance solar cells

Meiqiu Xie, Yang Li, Xuhai Liu, Jianping Yang, Hui Li

2022-08-30 Communication

DOI: 10.1039/D2CP03269D

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.