Home > Press > Researchers from MIPT predict properties of surface
![]() |
These are side views of stable structures of rutile TiO2(110): (a) Ti2O3-(1×2), previously proposed in Refs. [7,9], (b) V-(4×1), (d) Ti3O3-(2×1), as well as (c) metastable Ti3O2-(1×2). Ti and O atoms are represented by small gray and big red balls, respectively. An O vacancy in V-(4×1) is represented by the dark gray ball. Structural features are highlighted by yellow shades
CREDIT: Qinggao Wang |
Abstract:
An article in Physical Review Letters, which was written by a group of researchers led by Qinggao Wang from MIPT's Laboratory of Computer Design of New Materials, investigates the surface of titanium dioxide crystals.
"We chose this substance because rutile, a mineral composed primarily of titanium dioxide (TiO2),is one of the most commonly used catalysts in chemistry, "Qinggao Wang said about choosing the subject of research.
In their work, the researchers used the USPEX method, developed by the head of the laboratory, Artem Oganov, who co-authored the article. Professor Oganov explains in detail:
"One of the most promising and challenging areas of materials design is predicting and describing the properties of the surface of a substance, where special surface phases are formed, whose chemical composition and structure may differ significantly from the internal structure. It's very difficult to describe and predict these surface phases, proceeding from basic elementary data.
"Theoretical methods of calculating the properties of surfaces are complicated by some major hindrances, but we've developed a very powerful and effective way to predict the structure and properties of crystal surfaces, based on our USPEX algorithm. We used it for one of the most studied types of surfaces, rutile, a catalyst consisting of titanium dioxide.
"There's a great number of articles about its surface, which purport to understand rutile's catalytic properties. However, if you look at these articles, you'll see that they contradict each other.
"Our method helped us predict how the structure and chemistry of the surface of rutile crystals will change, resolving existing discrepancies between empirical and theoretical data and paving the way to understanding how chemical reactions occur on the surface of this catalyst. This shows the potential of our theory for predicting surface phases, and we expect to obtain a large amount of data in this field."
####
For more information, please click here
Contacts:
Stanislav Goryachev
7-929-633-1688
Copyright © Moscow Institute of Physics and Technology
If you have a comment, please Contact us.Issuers of news releases, not 7th Wave, Inc. or Nanotechnology Now, are solely responsible for the accuracy of the content.
Related News Press |
Chemistry
Cambridge chemists discover simple way to build bigger molecules – one carbon at a time June 6th, 2025
News and information
Electrifying results shed light on graphene foam as a potential material for lab grown cartilage June 6th, 2025
Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025
A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025
Materials/Metamaterials/Magnetoresistance
Researchers unveil a groundbreaking clay-based solution to capture carbon dioxide and combat climate change June 6th, 2025
A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025
Institute for Nanoscience hosts annual proposal planning meeting May 16th, 2025
Announcements
Electrifying results shed light on graphene foam as a potential material for lab grown cartilage June 6th, 2025
Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025
A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025
Interviews/Book Reviews/Essays/Reports/Podcasts/Journals/White papers/Posters
Cambridge chemists discover simple way to build bigger molecules – one carbon at a time June 6th, 2025
Electrifying results shed light on graphene foam as a potential material for lab grown cartilage June 6th, 2025
Quantum computers simulate fundamental physics: shedding light on the building blocks of nature June 6th, 2025
A 1960s idea inspires NBI researchers to study hitherto inaccessible quantum states June 6th, 2025
![]() |
||
![]() |
||
The latest news from around the world, FREE | ||
![]() |
![]() |
||
Premium Products | ||
![]() |
||
Only the news you want to read!
Learn More |
||
![]() |
||
Full-service, expert consulting
Learn More |
||
![]() |