Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

First Order Systems01:21

First Order Systems

First-order systems, such as RC circuits, are foundational in understanding dynamic systems due to their straightforward input-output relationship. Analyzing their responses to different input functions under zero initial conditions reveals significant insights into system behavior.
When a first-order system is subjected to a unit-step input, its response is characterized by its transfer function. By applying the Laplace transform of the unit-step input to the transfer function, expanding the...
First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If we...
Thermodynamic Systems01:06

Thermodynamic Systems

A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
Consider an example of  tea boiling in a kettle. The tea and...
Thermal Sigmatropic Reactions: Overview01:16

Thermal Sigmatropic Reactions: Overview

Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
Reaction Mechanisms: The Steady-State Approximation01:26

Reaction Mechanisms: The Steady-State Approximation

The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...
First Law: Particles in Two-dimensional Equilibrium01:18

First Law: Particles in Two-dimensional Equilibrium

Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about the...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Mechanistic insights into water-stabilized dye-neurotransmitter intermolecular complexes in zeolite channels.

Chemical communications (Cambridge, England)·2025
Same author

Impact of -OH surface defects on the electronic and structural properties of nickel oxide thin films.

Dalton transactions (Cambridge, England : 2003)·2024
Same author

On the Fragmentation of Ni(II) β-Diketonate-Diamine Complexes as Molecular Precursors for NiO Films: A Theoretical and Experimental Investigation.

Molecules (Basel, Switzerland)·2024
Same author

Energy Transfer from Magnetic Iron Oxide Nanoparticles: Implications for Magnetic Hyperthermia.

ACS applied nano materials·2023
Same author

Interplay between coordination sphere engineering and properties of nickel diketonate-diamine complexes as vapor phase precursors for the growth of NiO thin films.

Dalton transactions (Cambridge, England : 2003)·2023
Same author

Facile preparation of a cobalt diamine diketonate adduct as a potential vapor phase precursor for Co<sub>3</sub>O<sub>4</sub>films.

Dalton transactions (Cambridge, England : 2003)·2021

Related Experiment Video

Updated: Jun 20, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

TS-1 from first principles.

Aldo Gamba1, Gloria Tabacchi, Ettore Fois

  • 1Dipartimento di Scienze Chimiche ed Ambientali, University of Insubria, and INSTM, Via Lucini 3, I-22100 Como, Italy. Aldo.Gamba@uninsubria.it

The Journal of Physical Chemistry. A
|September 30, 2009
PubMed
Summary
This summary is machine-generated.

First principles studies reveal titanium (Ti) preferentially occupies the T3 site in TS-1 zeolites. This finding impacts understanding Ti-Ti interactions and photovoltaic activity in Ti-zeolites.

More Related Videos

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Related Experiment Videos

Last Updated: Jun 20, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
07:19

Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Catalysis

Background:

  • Titanium Silicalite-1 (TS-1) is a key zeolite catalyst.
  • Understanding titanium (Ti) siting is crucial for its catalytic activity.
  • Previous studies lacked detailed energetic information on Ti site preference.

Purpose of the Study:

  • To investigate Ti preferential siting in TS-1 using periodic DFT calculations.
  • To determine the energetic stability of Ti in different crystallographic sites.
  • To explore the impact of Ti concentration and proximity on spectral properties and potential photovoltaic activity.

Main Methods:

  • Periodic Density Functional Theory (DFT) approach for TS-1 unit cell models.
  • Calculation of energy scales for Ti in T1, T3, and T4 sites.
  • Investigation of models with single and double Ti atoms per unit cell.
  • Calculation of vibrational (DFT) and electronic excitation spectra (TDDFT) using cluster models.

Main Results:

  • Ti in the T3 site is the most stable in non-defective TS-1.
  • Ti in T4 is slightly less stable (+0.3 kcal/mol), while T1 is significantly less stable (+5.6 kcal/mol).
  • Ti-O-Ti bridges were investigated for higher Ti concentrations.
  • Calculated spectra (vibrational and electronic) show good agreement with experimental data.
  • UV-Vis absorption (200-250 nm) is linked to framework oxygen to Ti d-state transitions.

Conclusions:

  • The T3 site is the energetically preferred location for Ti in TS-1.
  • The Beer-Lambert behavior of isolated Ti sites is lost with increasing Ti-Ti proximity.
  • The observed UV-Vis absorption provides insights into the photovoltaic activity of Ti-zeolites.