DFT studies of hydrocarbon combustion on metal surfaces

Arya, Mina; Mirzaei, Ali Akbar; Davarpanah, Abdol Mahmood; Barakati, S. Masoud; Atashi, Hossein; Mohsenzadeh, Abas; Bolton, Kim

doi:10.1007/s00894-018-3585-z

Cited by 12 publications

(11 citation statements)

References 64 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The parameters used in this work have been used in previous, successful calculations of similar catalytic reactions 17,52,53]. In addition, calculations made both here and in our previous work [39] confirm that the trends presented here are converged with respect to all important parameters, such as the size of the unit cell, the energy cut-off and the k-point mesh.…”

Section: Computational Methods and Modelssupporting

confidence: 79%

“…The ZPVE-corrected adsorption energies, E ads , for CH, C and H have been previously calculated by us using the same methods and models that are used in the present study [39]. E ads , for the remaining species involved in the hydrocarbon synthesis and combustion reactions studied here, are presented in Table 1.…”

Section: Adsorption Energies Of Reactants and Productsmentioning

confidence: 99%

“…Figure 2 shows the geometries of the reactants, transition states and products of the species that are discussed with Table 2. Data for the CH → C + H reaction is not shown here since it has been presented elsewhere [39].…”

Section: Catalytic Hydrocarbon Synthesismentioning

confidence: 99%

“…The same methods were used to study hydrocarbon combustion on these surfaces. The splitting of CH (CH → C + H) has been studied by us previously [39], and those data are complemented in the present contribution by studying the following two combustion reactions. 4.…”

mentioning

confidence: 93%

See 3 more Smart Citations

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Arya¹,

Niklasson²,

Mohsenzadeh³

et al. 2018

Theor Chem Acc

Self Cite

View full text Add to dashboard Cite

Synthesis and combustion of hydrocarbons on a series of metal surfaces (Ag, Au, Al, Cu, Rh, Pt and Pd) were investigated using density functional theory (DFT). The adsorption energies for all species involved in these reactions, as well as the reaction energies and activation barriers on these surfaces, were calculated using the same models and DFT methods. The results were used to test the validity of the Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) relationships for these reactions on these metal surfaces. The BEP relationship appears to be a valid indicator for the synthesis reactions with R 2 values of 0.83, 0.88 and 0.94 for CO dissociation, CO hydrogenation and formyl (CHO) dissociation to CH + O, respectively. In addition to CH splitting, which has been studied before, the BEP relationship also appears to be valid for the CH oxidation and CHO dissociation to CO + H combustion reactions with R 2 values of 0.94, 0.89 and 0.88, respectively. Also, the TSS relationship is excellent with a R 2 value of 1 for all synthesis and combustion reactions. The BEP and TSS relationships were subsequently used to estimate the energetics of the synthesis and combustion reactions on Ni, Co and Fe surfaces. The results reveal that the transition state energies estimated by the TSS relationships are in better agreement with data obtained from DFT calculations than the activation energies estimated by the BEP relationships. Therefore, the TSS relationship is preferred when predicting energetics of these reactions on these surfaces.

show abstract

Section: Computational Methods and Modelssupporting

confidence: 79%

Section: Adsorption Energies Of Reactants and Productsmentioning

confidence: 99%

Section: Catalytic Hydrocarbon Synthesismentioning

confidence: 99%

mentioning

confidence: 93%

See 2 more Smart Citations

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Arya¹,

Niklasson²,

Mohsenzadeh³

et al. 2018

Theor Chem Acc

Self Cite

View full text Add to dashboard Cite

show abstract

“…In those cases, the plane wave‐based approach is more often used than the quantum chemistry method . For example, CH → C + H on metal surface has been investigated by several researchers . Also, a lot of theoretical works were carried out for the CH 4 decomposition on metal surface …”

Section: Introductionmentioning

confidence: 99%

Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches

Ishikawa

Tateyama

2019

J Comput Chem

View full text Add to dashboard Cite

The reaction energies of 275 elementary reactions from the hydrocarbon combustion model GRI‐Mech 3.0 were evaluated by electronic structure calculations using both localized Gaussian basis and plane wave basis sets. In the Gaussian basis calculations, the d‐polarization function on C, N, and O elements reduces the mean absolute deviation (MAD) from the experimental value by 53%, a significant improvement in computational accuracy. In the plane wave basis calculation using different exchange‐correlation (XC) functionals, the MAD values were 0.316–0.426 eV when non‐hybrid type XC functionals such as RPBE, PBE, PW91, revPBE, and PBEsol were used. On the other hand, hybrid functionals like B3LYP and HSE06 reduced the MAD values significantly down to 0.182 and 0.233 eV, respectively. The B3LYP results have 49% less MAD compared to the PBE results. These demonstrated the strong advantage of the hybrid functional for calculating gas‐phase reaction energies. The present comprehensive benchmarks will be crucial for future microkinetics as well as machine learning studies on the catalytic reactions. © 2019 Wiley Periodicals, Inc.

show abstract

Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review

et al. 2019

View full text Add to dashboard Cite

DFT studies of hydrocarbon combustion on metal surfaces

Cited by 12 publications

References 64 publications

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

A density functional theory study of reactions of relevance to catalytic hydrocarbon synthesis and combustion

Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches

Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review

Contact Info

Product

Resources

About