Ab initio simulation of laser-induced water decomposition close to carbon nanotubes
Physical Review B 99, 165424 (2019)
Ab initio simulation of laser-induced water decomposition close to carbon nanotubes
First-principles simulations were used to investigate water (H2O) decomposition induced by a femtosecond laser with high flux ∼1×1020photons/(seccm2). One goal of our research is to find metamaterials that locally enhance the laser field to reduce the threshold laser intensity required to decompose H2O molecules. In this work, small-diameter (6.3 Å) single-walled carbon nanotubes were found to reduce the threshold power by 90% compared with the power required to decompose H2O in the gas phase. The present results suggest a strategy for the design of materials with high energy efficiency for H2O decomposition based on polarizability and morphology (curvature) to enhance the local field. We demonstrate that carbon nanotubes enhance the local field resulting in a power enhancement of approximately eight times.
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- http://dx.doi.org/https://doi.org/10.1103/PhysRevB.99.165424
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- Calculations were performed on the supercomputing system at the Cyberscience Center of Tohoku University. Y.M. acknowledges funding from JSPS KAKENHI (Grants No.JP16H00925, No. JP16H04103, No. JP16K05412, and No.JP16K05049). Y.M. also acknowledges a suggestion from H. Ohmura regarding currently available fs laser technology. H.Z. acknowledges financial support from the National Key R&D Program of China (Grant No. 2017YFA0303600) and the National Natural Science Foundation of China (Grant No. 11474207). X.C. acknowledges financial support from the National Natural Science Foundation of China (Grant No. 11774248). A.R. acknowledges financial support from the JSPS Fellowship program, the European Research Council (Grant No. QSpec-NewMat ERC-2015-AdG-694097), and Grupos Consolidados (Grant No. IT578-13).
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- Center for Computational Quantum Physics (CCQ), The Flatiron Institute, New York
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