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Water enhanced mechanism for CO2 – Methanol conversion

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Water enhanced mechanism for CO2 – Methanol conversion. / Hadjadj, Rachid; Csizmadia, Imre G.; Mizsey, Péter; Jensen, Svend Knak; Viskolcz, Béla; Fiser, Béla.

I: Chemical Physics Letters, Bind 746, 137298, 2020.

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avisTidsskriftartikelForskningpeer review

Harvard

Hadjadj, R, Csizmadia, IG, Mizsey, P, Jensen, SK, Viskolcz, B & Fiser, B 2020, 'Water enhanced mechanism for CO2 – Methanol conversion', Chemical Physics Letters, bind 746, 137298. https://doi.org/10.1016/j.cplett.2020.137298

APA

Hadjadj, R., Csizmadia, I. G., Mizsey, P., Jensen, S. K., Viskolcz, B., & Fiser, B. (2020). Water enhanced mechanism for CO2 – Methanol conversion. Chemical Physics Letters, 746, [137298]. https://doi.org/10.1016/j.cplett.2020.137298

CBE

Hadjadj R, Csizmadia IG, Mizsey P, Jensen SK, Viskolcz B, Fiser B. 2020. Water enhanced mechanism for CO2 – Methanol conversion. Chemical Physics Letters. 746:Article 137298. https://doi.org/10.1016/j.cplett.2020.137298

MLA

Vancouver

Hadjadj R, Csizmadia IG, Mizsey P, Jensen SK, Viskolcz B, Fiser B. Water enhanced mechanism for CO2 – Methanol conversion. Chemical Physics Letters. 2020;746. 137298. https://doi.org/10.1016/j.cplett.2020.137298

Author

Hadjadj, Rachid ; Csizmadia, Imre G. ; Mizsey, Péter ; Jensen, Svend Knak ; Viskolcz, Béla ; Fiser, Béla. / Water enhanced mechanism for CO2 – Methanol conversion. I: Chemical Physics Letters. 2020 ; Bind 746.

Bibtex

@article{24e9baac150e459ea8820a348e952371,
title = "Water enhanced mechanism for CO2 – Methanol conversion",
abstract = "Carbon dioxide can be converted into fine chemicals such as methanol and thus, the produced renewable energy can be stored in chemical bonds through reductions. To achieve this, a water enhanced mechanism of CO2 hydrogenation leading to methanol has been designed by applying 1:3 (CO2 + 3H2) extended with a water molecule and a hydronium. The thermodynamic properties of the intermediate species and transition states have been calculated by using the W1U composite method. The energy efficiency of the studied mechanism is 27.1%. By understanding the mechanism, special purpose catalysts can be designed to accelerate carbon dioxide conversion.",
keywords = "Carbon dioxide hydrogenation, Climate change, Computational study, Energy storage",
author = "Rachid Hadjadj and Csizmadia, {Imre G.} and P{\'e}ter Mizsey and Jensen, {Svend Knak} and B{\'e}la Viskolcz and B{\'e}la Fiser",
year = "2020",
doi = "10.1016/j.cplett.2020.137298",
language = "English",
volume = "746",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier BV",

}

RIS

TY - JOUR

T1 - Water enhanced mechanism for CO2 – Methanol conversion

AU - Hadjadj, Rachid

AU - Csizmadia, Imre G.

AU - Mizsey, Péter

AU - Jensen, Svend Knak

AU - Viskolcz, Béla

AU - Fiser, Béla

PY - 2020

Y1 - 2020

N2 - Carbon dioxide can be converted into fine chemicals such as methanol and thus, the produced renewable energy can be stored in chemical bonds through reductions. To achieve this, a water enhanced mechanism of CO2 hydrogenation leading to methanol has been designed by applying 1:3 (CO2 + 3H2) extended with a water molecule and a hydronium. The thermodynamic properties of the intermediate species and transition states have been calculated by using the W1U composite method. The energy efficiency of the studied mechanism is 27.1%. By understanding the mechanism, special purpose catalysts can be designed to accelerate carbon dioxide conversion.

AB - Carbon dioxide can be converted into fine chemicals such as methanol and thus, the produced renewable energy can be stored in chemical bonds through reductions. To achieve this, a water enhanced mechanism of CO2 hydrogenation leading to methanol has been designed by applying 1:3 (CO2 + 3H2) extended with a water molecule and a hydronium. The thermodynamic properties of the intermediate species and transition states have been calculated by using the W1U composite method. The energy efficiency of the studied mechanism is 27.1%. By understanding the mechanism, special purpose catalysts can be designed to accelerate carbon dioxide conversion.

KW - Carbon dioxide hydrogenation

KW - Climate change

KW - Computational study

KW - Energy storage

UR - http://www.scopus.com/inward/record.url?scp=85081011976&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2020.137298

DO - 10.1016/j.cplett.2020.137298

M3 - Journal article

AN - SCOPUS:85081011976

VL - 746

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

M1 - 137298

ER -