English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  Excess charge driven dissociative hydrogen adsorption on Ti2O4

Song, X., Fagiani, M. R., Debnath, S., Gao, M., Maeda, S., Taketsugu, T., et al. (2017). Excess charge driven dissociative hydrogen adsorption on Ti2O4. Physical Chemistry Chemical Physics, 19(17), 23154-23161. doi:10.1039/c7cp03798h.

Item is

Files

show Files
hide Files
:
c7cp03798h.pdf (Publisher version), 3MB
Name:
c7cp03798h.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2017
Copyright Info:
RSC
License:
-

Locators

show

Creators

show
hide
 Creators:
Song, Xiaowei1, 2, Author           
Fagiani, Matias Ruben1, 2, Author           
Debnath, Sreekanta1, 2, Author           
Gao, Min3, Author
Maeda, Satoshi3, Author
Taketsugu, Tetsuya3, Author
Gewinner, Sandy2, Author           
Schöllkopf, Wieland2, Author           
Asmis, Knut R.1, Author           
Lyalin, Andrey4, Author
Affiliations:
1Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, ou_persistent22              
2Molecular Physics, Fritz Haber Institute, Max Planck Society, ou_634545              
3Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060-0810, Japan , ou_persistent22              
4Global Research Center for Environment and Energy based on Nanomaterials Science (GREEN), National Institute for Material Science (NIMS), 1-1 Namiki, Tsukuba 305-0044, Japan, ou_persistent22              

Content

show
hide
Free keywords: -
 Abstract: The mechanism of dissociative D2 adsorption on Ti2O4, which serves as a model for an oxygen vacancy on a titania surface, is studied using infrared photodissociation spectroscopy in combination with density functional theory calculations and a recently developed single-component artificial force induced reaction method. Ti2O4 readily reacts with D2 under multiple collision conditions in a gas-filled ion trap held at 16 K forming a global minimum-energy structure (DO–Ti–(O)2–Ti(D)–O). The highly exergonic reaction proceeds quasi barrier-free via several intermediate species, involving heterolytic D2-bond cleavage followed by D-atom migration. We show that, compared to neutral Ti2O4, the excess negative charge in Ti2O4 is responsible for the substantial lowering of the D2 dissociation barrier, but does not affect the molecular D2 adsorption energy in the initial physisorption step.

Details

show
hide
Language(s): eng - English
 Dates: 2017-06-062017-08-022017-08-022017-09-14
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1039/c7cp03798h
 Degree: -

Event

show

Legal Case

show

Project information

show

Source 1

show
hide
Title: Physical Chemistry Chemical Physics
  Abbreviation : Phys. Chem. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Cambridge, England : Royal Society of Chemistry
Pages: - Volume / Issue: 19 (17) Sequence Number: - Start / End Page: 23154 - 23161 Identifier: ISSN: 1463-9076
CoNE: https://pure.mpg.de/cone/journals/resource/954925272413_1