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Title: Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics

Abstract

TiO 2 is a widely used photocatalyst in science and technology and its interface with water is important in fields ranging from geochemistry to biomedicine.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2];  [1]; ORCiD logo [1]
  1. Department of Chemistry, Princeton University, Princeton, USA
  2. Program in Applied and Computational Mathematics, Princeton University, Princeton, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1597525
Grant/Contract Number:  
SC0007347; SC0019394; AC02-05cH11231
Resource Type:
Published Article
Journal Name:
Chemical Science
Additional Journal Information:
Journal Name: Chemical Science; Journal ID: ISSN 2041-6520
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Calegari Andrade, Marcos F., Ko, Hsin-Yu, Zhang, Linfeng, Car, Roberto, and Selloni, Annabella. Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics. United Kingdom: N. p., 2020. Web. doi:10.1039/C9SC05116C.
Calegari Andrade, Marcos F., Ko, Hsin-Yu, Zhang, Linfeng, Car, Roberto, & Selloni, Annabella. Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics. United Kingdom. doi:10.1039/C9SC05116C.
Calegari Andrade, Marcos F., Ko, Hsin-Yu, Zhang, Linfeng, Car, Roberto, and Selloni, Annabella. Wed . "Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics". United Kingdom. doi:10.1039/C9SC05116C.
@article{osti_1597525,
title = {Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics},
author = {Calegari Andrade, Marcos F. and Ko, Hsin-Yu and Zhang, Linfeng and Car, Roberto and Selloni, Annabella},
abstractNote = {TiO 2 is a widely used photocatalyst in science and technology and its interface with water is important in fields ranging from geochemistry to biomedicine.},
doi = {10.1039/C9SC05116C},
journal = {Chemical Science},
number = ,
volume = ,
place = {United Kingdom},
year = {2020},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C9SC05116C

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