Experimental methods in chemical engineering: Density functional theory— DFT

2021 ◽  
Author(s):  
Hasan Al‐Mahayni ◽  
Xiao Wang ◽  
Jean‐Philippe Harvey ◽  
Gregory S. Patience ◽  
Ali Seifitokaldani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Engineering ◽  
Experimental Methods ◽  
Functional Theory

scholarly journals ENERGIES AND VIBRATIONAL MODES OF SPECIES FORMED BY DEHYDROGENATION OF CH4 IN PRESENCE OF O2 OVER Cr2O3(0001)

Anales AFA ◽  
2021 ◽  
Vol 32 (3) ◽  
pp. 83-87
Author(s):  
S.N. Hernández Guiance ◽  
◽  
I.D. Coria ◽  
I.M. Irurzun ◽  
◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Experimental Methods ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Methanol Formation ◽  
Dissociative States ◽  
Dissociative State ◽  
Good Agreement

In this work we perform a theoretical study of dehydrogenation process of CH4 on O2– in both molecular and dissociative states - previously adsorbed on Cr2O3(0001). Calculations are based on Density Functional Theory (DFT). The results show the methanol formation form the adsorption of CH4 on O2 in dissociative state with a formationenergy5:14 eV. Also formaldehyde was formed by the reaction of CH2with molecular O2(Eads=6:09 eV) and dioxymethylene by the reaction of CH2with O2 previously adsorbed in dissociative state on Cr2O3(0001), withEads=8:17 eV. Finally, the vibrational modes found by DFT for each of the species were compared, which are in good agreement with those of reference bibliography. This allows us to support the values found both by technical calculations and by experimental methods.

scholarly journals Chemical engineering of adamantane by lithium functionalization: A first-principles density functional theory study

2011 ◽  
Vol 83 (11) ◽  
Author(s):  
Ahmad Ranjbar ◽  
Mohammad Khazaei ◽  
Natarajan Sathiyamoorthy Venkataramanan ◽  
Hoonkyung Lee ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Chemical Engineering ◽  
Density Functional Theory Study ◽  
Functional Theory

An insight into the effects of transition metals on the thermal expansion of complex perovskite compounds: an experimental and density functional theory investigation

2018 ◽  
Vol 20 (26) ◽  
pp. 17781-17789 ◽  
Author(s):  
Xiao Wang ◽  
Ye Han ◽  
Xiaojie Song ◽  
Weihui Liu ◽  
Yinxi Jin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Thermal Expansion ◽  
Transition Metals ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Experimental Methods ◽  
Complex Perovskite ◽  
Functional Theory ◽  
Insight Into

The doping of transition-metals can suppress the growth of the perovskite grain and decrease the TECs of the compounds. The mechanisms were studied using experimental methods and theoretical calculations.

scholarly journals Stability of Atrazine–Smectite Intercalates: Density Functional Theory and Experimental Study

Minerals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 554
Author(s):  
Daniel Moreno-Rodríguez ◽  
Ľuboš Jankovič ◽  
Eva Scholtzová ◽  
Daniel Tunega
Keyword(s):  
Density Functional Theory ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Interlayer Space ◽  
Negative Impact ◽  
Experimental Methods ◽  
Functional Theory ◽  
Environment And Health ◽  
Correct Assignment ◽  
Organically Modified

Atrazine (A) is one of the most applied herbicides and has a negative impact on the environment and health. Density functional theory (DFT) and experimental methods were used in the study of the immobilization of atrazine in two smectites, montmorillonite (Mt) and beidellite (Bd), as well as in their organically modified structures. Four systems were examined: A-Mt and A-Bd, as well as the structures modified by tetramethylphosphonium cation (TMP), A-TMP-Mt and A-TMP-Bd. The calculations revealed a flat arrangement of the atrazine in the interlayer space of both smectites with higher stability of beidellite structures. The presence of the TMP cation increased the fixation of atrazine in both organically modified smectites. The calculated vibrational spectra allowed a detailed analysis of the overlapping bands observed in the experimental FTIR spectra and their correct assignment. Further, selected FTIR bands unambiguously assigned to atrazine and both smectites served for the estimation of the adsorbed amount of atrazine. It was shown that the adsorption capacity of both TMP-modified smectites did not increase in comparison to the adsorption capacity of unmodified smectite samples.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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