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Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory

MPS-Authors
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Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, CFM CSIC-UPV/EHU-MPC;

Fulltext (public)

PhysRevB.96.115451.pdf
(Publisher version), 2MB

Supplementary Material (public)

MiyamotoZhangChengRubio_Suppl.pdf
(Supplementary material), 345KB

Citation

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.


Cite as: http://hdl.handle.net/21.11116/0000-0001-75AF-7
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.