English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
Add to Basket
 Local TagsRelease HistoryDetailsSummary
  Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory

Miyamoto, Y., Zhang, H., Cheng, X., & Rubio, A. (2017). Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory. Physical Review B, 96(11): 115451. doi:10.1103/PhysRevB.96.115451.

Item is

 

show all hide all

Basic

show hide
Item Permalink: https://hdl.handle.net/21.11116/0000-0001-75AF-7 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-9104-3
Genre: Journal Article

Files

show Files
hide Files
:
PhysRevB.96.115451.pdf (Publisher version), 2MB
View   Save
File Permalink:
https://hdl.handle.net/21.11116/0000-0001-75B1-3
Name:
PhysRevB.96.115451.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
View
Copyright Date:
2017
Copyright Info:
© American Physical Society
License:
https://journals.aps.org/authors/transfer-of-copyright-agreement
:
MiyamotoZhangChengRubio_Suppl.pdf (Supplementary material), 345KB
View   Save
File Permalink:
https://hdl.handle.net/21.11116/0000-0004-9105-2
Name:
MiyamotoZhangChengRubio_Suppl.pdf
Description:
-
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
View
Copyright Date:
2017
Copyright Info:
© American Physical Society
License:
https://journals.aps.org/authors/transfer-of-copyright-agreement

Locators

show
hide
Locator:
https://dx.doi.org/10.1103/PhysRevB.96.115451 (Publisher version)
Description:
-
OA-Status:
Locator:
https://digital.csic.es/handle/10261/176917 (Any fulltext)
Description:
-
OA-Status:

Creators

show
hide
 Creators:
Miyamoto, Y.1, Author
Zhang, H.2, Author
Cheng, X.3, Author
Rubio, A.4, 5, Author           
Affiliations:
1Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology, Central 2, 1-1-1 Umezono, Tsukuba, ou_persistent22              
2College of Physical Science and Technology, Sichuan University, ou_persistent22              
3Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC, ou_persistent22              

Content

show
hide
Free keywords: D(10) CONFIGURATION; PHOTOCATALYTIC ACTIVITY; EXPONENTIAL OPERATORS; METAL; FIELD; DYNAMICS; PSEUDOPOTENTIALS; NANOPARTICLES; GRAPHENE; SYSTEMS
 Abstract: We use time-dependent density functional theory to study laser-pulse induced decomposition of H2O molecules above the two-dimensional (2D) materials graphene, hexagonal boron nitride, and graphitic carbon nitride. We examine femtosecond-laser pulses with a full width at half maximum of 10 or 20 fs for laser-field intensity and wavelengths of 800 or 400 nm by varying the intensity of the laser field from 5 to 9 V/angstrom, with the corresponding range of fluence per pulse up to 10.7 J/cm(2). For a H2O molecule above the graphitic sheets, the threshold for laser-field H2O decomposition is reduced by more than 20% compared with that of an isolated H2O molecule. We also show that hole doping enhances the water adsorption energy above graphene. The present results indicate that the graphitic materials should support laser-induced chemistry and that other 2D materials that can enhance laser-induced H2O decomposition should be investigated.

Details

show
hide
Language(s): eng - English
 Dates: 2017-09-042016-09-302017-09-282017-09-28
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevB.96.115451
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : Calculations were performed with the Parallel Computing System, AIST; the High-Performance Computing System of the Cybermedia Center, Osaka University; and the Cyber-science Center, Tohoku University. Y.M. thanks M. Kakehata for discussions about the experimental accessibility of current femtosecond lasers and acknowledges funding from JSPS KAKENHI Grants No. JP16H00925, No. JP16H04103, and No. JP16K05049. Y.M. also acknowledges support from the Research Organization of Information Science and Technology (RIST), Tokyo. H.Z. and X.C. acknowledge financial support from the National Key R&D Program of China 2017YFA0303603 and the National Natural Science Foundation of China (Grants No. 11474207 and No. 11374217). A.R. acknowledges financial support from the JSPS Fellowship program and from the European Research Council (QSpec-NewMat ERC-2015-AdG-694097) and Grupos Consolidados (IT578-13).
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 96 (11) Sequence Number: 115451 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: https://pure.mpg.de/cone/journals/resource/954925225008