AI Article Synopsis
- The study explores the Ti-doped SnO2(110) surface using first-principles methods and a slab model, focusing on geometrical optimizations and band-structure calculations for four different doping scenarios.
- The most favorable substitution occurs when a Ti atom replaces a sixfold-coordinated Sn atom in the top layer, causing nearby Sn and O atoms to shift toward the interior of the material.
- Additionally, the Ti doping significantly alters the electronic properties of the SnO2(110) surface, affecting the band gap, charge density distributions, and work function, with experimental findings supporting the modeled substitution effects.
Article Abstract
The Ti-doped SnO2(110) surface has been investigated by using first-principles method with a slab model. The geometrical optimizations and band-structure calculations have been performed for four possible doping models. Our results indicate that the substitution of Ti for sixfold-coordinated Sn atom at the top layer is most energetically favorable. Compared to the undoped surface, those Sn and O atoms located above Ti atom tend to move toward the bulk side. Besides the surface relaxations, the doping of Ti has significant influences on the electronic structures of SnO2(110) surface, including the value and position of minimum band gap, the components of valence and conduction bands, the distributions of the charge densities, and the work function of the surface. Furthermore, the effects introduced by the substitution of Ti atom observed in the experiments can be well explained when the sixfold-coordinated Sn atom at the first layer is replaced by Ti atom.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.2162896 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Probing the nature of Lewis acid sites on oxide surfaces with P(CH) NMR: a theoretical analysis.
Phys Chem Chem Phys
August 2022
Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milano, Italy.
The characterization of catalytic oxide surfaces is often done by studying the properties of adsorbed probe molecules. The P NMR chemical shift of adsorbed trimethylphosphine, P(CH) or TMP, has been used to identify the presence of different facets in oxide nanocrystals and to study the acid-base properties of the adsorption sites. The NMR studies are often complemented by DFT calculations to provide additional information on TMP adsorption mode, bond strength, So far, however, no systematic study has been undertaken in order to compare on the same footing the chemical shifts and the adsorption properties of TMP on different oxide surfaces.
View Article and Find Full Text PDFOxygen-plasma-assisted formaldehyde adsorption mechanism of SnOelectrospun fibers.
Nanotechnology
June 2022
College of Mechanical and Electronic Engineering, Dalian Minzu University, Dalian 116600, People's Republic of China.
Chemisorbed oxygen acts a crucial role in the redox reaction of semiconductor gas sensors, and which is of great significance for improving gas sensing performance. In this study, an oxygen-plasma-assisted technology is presented to enhance the chemisorbed oxygen for improving the formaldehyde sensing performance of SnOelectropun fiber. An inductively coupled plasma device was used for oxygen plasma treatment of SnOelectrospun fibers.
View Article and Find Full Text PDFStudy of the Influence of the Crystallographic Orientation of Cassiterite Observed with Colloidal Probe Atomic Force Microscopy and its Implications for Hydrophobization by an Anionic Flotation Collector.
ACS Omega
February 2021
Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Helmholtz Institute Freiberg for Resource Technology (HIF), Chemnitzer Str. 40, Freiberg 09599, Germany.
In this study, the physicochemical behaviors of the (110), (100), as well as (001) of SnO were investigated by using high-resolution direct force spectroscopy. The measurements were conducted between a silica sphere and sample surfaces in 10 mmol/L KCl between pH 3.1 and 6.
View Article and Find Full Text PDFUnraveling the enhancement mechanisms of HS sensing on a SnO surface: an ab initio perspective.
Phys Chem Chem Phys
July 2020
Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry, South China Normal University, Guangzhou 51006, P. R. China.
Accurate and effective sensing of H2S is one of the most complex and challenging tasks. Recent studies have demonstrated that the development of an Sb-doped SnO2 nanoribbon sensor can enhance the detection limit of H2S. To clarify the enhancement mechanism, various factors that regulate the sensing processes, such as the Sb-doped sites, surface oxygen defects and possible pre-adsorbed oxygen species, are considered in this study.
View Article and Find Full Text PDFSurface chemistry of 2-propanol and O mixtures on SnO(110) studied with ambient-pressure x-ray photoelectron spectroscopy.
J Chem Phys
February 2020
School of Chemical, Biological and Environmental Engineering, Oregon State University, Corvallis, Oregon 97331, USA.
Tin dioxide (SnO) has various applications due to its unique surface and electronic properties. These properties are strongly influenced by Sn oxidation states and associated defect chemistries. Recently, the oxidation of volatile organic compounds (VOCs) into less harmful molecules has been demonstrated using SnO catalysts.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!