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Title: Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [3]
  1. State Key Laboratory of Silicate Materials for Architectures International School of Materials Science and EngineeringWuhan University of Technology No. 122 Luoshi Road Wuhan 430070 P. R. China
  2. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Center of Smart Materials and DevicesWuhan University of Technology No. 122 Luoshi Road Wuhan 430070 P. R. China
  3. Department of Chemistry Chemical Theory Center and Supercomputing InstituteUniversity of Minnesota 207 Pleasant Street SE Minneapolis MN-55455-0431 USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1582683
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
ChemCatChem
Additional Journal Information:
Journal Name: ChemCatChem; Journal ID: ISSN 1867-3880
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
Germany
Language:
English

Citation Formats

Xia, Lixue, Liao, Xiaobin, He, Qiu, Wang, Huan, Zhao, Yan, and Truhlar, Donald G. Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets. Germany: N. p., 2020. Web. doi:10.1002/cctc.201901105.
Xia, Lixue, Liao, Xiaobin, He, Qiu, Wang, Huan, Zhao, Yan, & Truhlar, Donald G. Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets. Germany. doi:10.1002/cctc.201901105.
Xia, Lixue, Liao, Xiaobin, He, Qiu, Wang, Huan, Zhao, Yan, and Truhlar, Donald G. Tue . "Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets". Germany. doi:10.1002/cctc.201901105.
@article{osti_1582683,
title = {Multistep Reaction Pathway for CO 2 Reduction on Hydride‐Capped Si Nanosheets},
author = {Xia, Lixue and Liao, Xiaobin and He, Qiu and Wang, Huan and Zhao, Yan and Truhlar, Donald G.},
abstractNote = {},
doi = {10.1002/cctc.201901105},
journal = {ChemCatChem},
number = ,
volume = ,
place = {Germany},
year = {2020},
month = {1}
}

Journal Article:
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Extrapolation of high-order correlation energies: the WMS model
journal, January 2018

  • Zhao, Yan; Xia, Lixue; Liao, Xiaobin
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 43
  • DOI: 10.1039/C8CP04973D

Silicon nanostructures for photonics and photovoltaics
journal, January 2014

  • Priolo, Francesco; Gregorkiewicz, Tom; Galli, Matteo
  • Nature Nanotechnology, Vol. 9, Issue 1
  • DOI: 10.1038/nnano.2013.271

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods
journal, July 2017

  • Karton, Amir; Sylvetsky, Nitai; Martin, Jan M. L.
  • Journal of Computational Chemistry, Vol. 38, Issue 24
  • DOI: 10.1002/jcc.24854

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Recycling of carbon dioxide to methanol and derived products – closing the loop
journal, January 2014

  • Goeppert, Alain; Czaun, Miklos; Jones, John-Paul
  • Chem. Soc. Rev., Vol. 43, Issue 23
  • DOI: 10.1039/C4CS00122B

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

  • Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
  • DOI: 10.1002/wcms.82

Enabling Silicon for Solar-Fuel Production
journal, January 2014

  • Sun, Ke; Shen, Shaohua; Liang, Yongqi
  • Chemical Reviews, Vol. 114, Issue 17
  • DOI: 10.1021/cr300459q

Tailoring CO 2 Reduction with Doped Silicon Nanocrystals
journal, October 2017

  • Wong, Annabelle P. Y.; Sun, Wei; Qian, Chenxi
  • Advanced Sustainable Systems, Vol. 1, Issue 11
  • DOI: 10.1002/adsu.201700118

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries
journal, August 2010

  • Alecu, I. M.; Zheng, Jingjing; Zhao, Yan
  • Journal of Chemical Theory and Computation, Vol. 6, Issue 9
  • DOI: 10.1021/ct100326h

Heterogeneous reduction of carbon dioxide by hydride-terminated silicon nanocrystals
journal, August 2016

  • Sun, Wei; Qian, Chenxi; He, Le
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms12553

Energy and environment policy case for a global project on artificial photosynthesis
journal, January 2013

  • Faunce, Thomas A.; Lubitz, Wolfgang; Rutherford, A. W. (Bill)
  • Energy & Environmental Science, Vol. 6, Issue 3
  • DOI: 10.1039/c3ee00063j

Throwing New Light on the Reduction of CO 2
journal, February 2015


Monolithic cells for solar fuels
journal, January 2014

  • Rongé, Jan; Bosserez, Tom; Martel, David
  • Chem. Soc. Rev., Vol. 43, Issue 23
  • DOI: 10.1039/C3CS60424A

Revised M06 density functional for main-group and transition-metal chemistry
journal, September 2018

  • Wang, Ying; Verma, Pragya; Jin, Xinsheng
  • Proceedings of the National Academy of Sciences, Vol. 115, Issue 41
  • DOI: 10.1073/pnas.1810421115

Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory
journal, March 2003

  • Lynch, Benjamin J.; Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 107, Issue 9
  • DOI: 10.1021/jp021590l