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Title: Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol

Abstract

Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.

Authors:
; ;  [1]
  1. Department of Physics, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan)
Publication Date:
OSTI Identifier:
22657911
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 14; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 97 MATHEMATICAL METHODS AND COMPUTING; CARBON MONOXIDE; DENSITY FUNCTIONAL METHOD; EXCITED STATES; FORMYL RADICALS; GROUND STATES; HYDROGENATION; METHANOL; MOLECULAR DYNAMICS METHOD; SIMULATION; TIME DEPENDENCE

Citation Formats

Pham, Thi Nu, Ono, Shota, and Ohno, Kaoru, E-mail: ohno@ynu.ac.jp. Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol. United States: N. p., 2016. Web. doi:10.1063/1.4945628.
Pham, Thi Nu, Ono, Shota, & Ohno, Kaoru, E-mail: ohno@ynu.ac.jp. Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol. United States. doi:10.1063/1.4945628.
Pham, Thi Nu, Ono, Shota, and Ohno, Kaoru, E-mail: ohno@ynu.ac.jp. Thu . "Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol". United States. doi:10.1063/1.4945628.
@article{osti_22657911,
title = {Ab initio molecular dynamics simulation study of successive hydrogenation reactions of carbon monoxide producing methanol},
author = {Pham, Thi Nu and Ono, Shota and Ohno, Kaoru, E-mail: ohno@ynu.ac.jp},
abstractNote = {Doing ab initio molecular dynamics simulations, we demonstrate a possibility of hydrogenation of carbon monoxide producing methanol step by step. At first, the hydrogen atom reacts with the carbon monoxide molecule at the excited state forming the formyl radical. Formaldehyde was formed after adding one more hydrogen atom to the system. Finally, absorption of two hydrogen atoms to formaldehyde produces methanol molecule. This study is performed by using the all-electron mixed basis approach based on the time dependent density functional theory within the adiabatic local density approximation for an electronic ground-state configuration and the one-shot GW approximation for an electronic excited state configuration.},
doi = {10.1063/1.4945628},
journal = {Journal of Chemical Physics},
number = 14,
volume = 144,
place = {United States},
year = {Thu Apr 14 00:00:00 EDT 2016},
month = {Thu Apr 14 00:00:00 EDT 2016}
}