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Pregled bibliografske jedinice broj: 1172933

ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts


Gomzi, Vjeran; Šapić, Iva Movre; Vidak, Andrej
ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts // The Journal of Physical Chemistry A, 125 (2021), 50; 10649-10656 doi:10.1021/acs.jpca.1c06939 (međunarodna recenzija, članak, znanstveni)


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Naslov
ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts

Autori
Gomzi, Vjeran ; Šapić, Iva Movre ; Vidak, Andrej

Izvornik
The Journal of Physical Chemistry A (1089-5639) 125 (2021), 50; 10649-10656

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
ReaxFF, MD simulation, parameter optimization

Sažetak
In numerous studies, the application of the molecular dynamics scheme based on the reactive force field (ReaxFF) method has been proven effective in modeling the catalytic behavior of metal−organic compounds. Recently, this method has been successfully applied for MxOy (M = Cu, Fe, Mn, Ni) transition-metal oxides. Yet, bimetallic metal oxides of the type MnMOx (M = Cu, Fe, Ni) were also present in the experimental system but could not be modeled since not all of the force field parameters were available at the time. To bridge this gap, the force field for modeling bimetallic metal oxides had to be developed. Here, we establish the needed force field parameter sets (namely, Cu/Mn/O, Fe/Mn/O, and Ni/Mn/O) and apply them to the problem of toluene adsorption on bimetallic oxide catalyst surfaces to verify their validity. Each training set consisted of at least 10 crystal structures containing at least Cu−Mn−O, Fe− Mn−O, or Ni−Mn−O atoms in contact obtained from the available structure databases. The parameter training has been done using the in- home-compiled version of the ReaxFF code. After training the force fields for geometry reproduction, the parameters were refined using the optimization by atom charges, comparing the ReaxFF values to those obtained for the respective structures using periodic crystal density functional theory (DFT) codes. The as-developed force fields were then applied to the process of toluene adsorption/degradation on MnMOx catalysts. Results obtained show agreement with previous experimental expectations, although some remarks are given since the initially presumed crystal structure of bimetallic oxide Mn1−xMxOy crystallites may still have an impact on theoretical predictions. The presented are, to the best of the authors’ knowledge, the first applications of the ReaxFF approach to the Mn−(Cu|Fe|Ni)−O−C−H interaction.

Izvorni jezik
Engleski

Znanstvena područja
Fizika, Kemija, Interdisciplinarne prirodne znanosti, Kemijsko inženjerstvo



POVEZANOST RADA


Projekti:
HRZZ-IP-2018-01-8669 - Intenzifikacija fotokatalitičkih i katalitičkih procesa za obradu otpadnih voda i otpadnih plinova (IN-PhotoCat) (Tomašić, Vesna, HRZZ - 2018-01) ( POIROT)

Ustanove:
Fakultet elektrotehnike i računarstva, Zagreb,
Fakultet kemijskog inženjerstva i tehnologije, Zagreb

Profili:

Avatar Url Vjeran Gomzi (autor)

Avatar Url Andrej Vidak (autor)

Avatar Url Iva Movre Šapić (autor)

Poveznice na cjeloviti tekst rada:

Pristup cjelovitom tekstu rada doi pubs.acs.org

Citiraj ovu publikaciju:

Gomzi, Vjeran; Šapić, Iva Movre; Vidak, Andrej
ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts // The Journal of Physical Chemistry A, 125 (2021), 50; 10649-10656 doi:10.1021/acs.jpca.1c06939 (međunarodna recenzija, članak, znanstveni)
Gomzi, V., Šapić, I. & Vidak, A. (2021) ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts. The Journal of Physical Chemistry A, 125 (50), 10649-10656 doi:10.1021/acs.jpca.1c06939.
@article{article, author = {Gomzi, Vjeran and \v{S}api\'{c}, Iva Movre and Vidak, Andrej}, year = {2021}, pages = {10649-10656}, DOI = {10.1021/acs.jpca.1c06939}, keywords = {ReaxFF, MD simulation, parameter optimization}, journal = {The Journal of Physical Chemistry A}, doi = {10.1021/acs.jpca.1c06939}, volume = {125}, number = {50}, issn = {1089-5639}, title = {ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts}, keyword = {ReaxFF, MD simulation, parameter optimization} }
@article{article, author = {Gomzi, Vjeran and \v{S}api\'{c}, Iva Movre and Vidak, Andrej}, year = {2021}, pages = {10649-10656}, DOI = {10.1021/acs.jpca.1c06939}, keywords = {ReaxFF, MD simulation, parameter optimization}, journal = {The Journal of Physical Chemistry A}, doi = {10.1021/acs.jpca.1c06939}, volume = {125}, number = {50}, issn = {1089-5639}, title = {ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts}, keyword = {ReaxFF, MD simulation, parameter optimization} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus
  • MEDLINE


Citati:





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