One-step electric-field driven methane and formaldehyde synthesis from liquid methanol

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F17%3A00485762" target="_blank" >RIV/68081707:_____/17:00485762 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c6sc04269d" target="_blank" >http://dx.doi.org/10.1039/c6sc04269d</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c6sc04269d" target="_blank" >10.1039/c6sc04269d</a>

Result language

angličtina

Original language name

One-step electric-field driven methane and formaldehyde synthesis from liquid methanol

Original language description

The reaction pathways connecting methanol to methane and formaldehyde are among the most emblematic in chemistry because of their outstanding interest in the fields of energy, synthesis, and bio-and geo-chemistry. Despite of its fundamental nature, the one-pot synthesis of formaldehyde and methane stemming from methanol has never been reported before. Here we present a study, based on ab initio molecular dynamics and free-energy methods, in which the simultaneous oxidation and reduction (i.e., the disproportionation) of liquid methanol into methane and formaldehyde has been achieved at ambient temperature through the application of a static electric field. Because strong electric fields can be generated in the proximity of field emitter tips, this finding shows that the challenge of experimentally disproportionating methanol into formaldehyde and methane could be attempted. We show that the methanol solvent molecules play a major role in this process and that the chemical pathway connecting methanol to the detected products in the bulk liquid phase is very different from its reproduced gas-phase counterpart. Finally, we demonstrate that switching on an external electric field drastically modifies the reaction network of methanol, lowering some activation barriers, stabilizing the methane and formaldehyde products, and opening otherwise difficult-to-achieve chemical routes.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10608 - Biochemistry and molecular biology

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemical Science

ISSN

2041-6520

e-ISSN

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Volume of the periodical

8

Issue of the periodical within the volume

3

Country of publishing house

GB - UNITED KINGDOM

Number of pages

8

Pages from-to

2329-2336

UT code for WoS article

000395906900083

EID of the result in the Scopus database

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