Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Sierraalta, Aníbal; Díaz, Lenin; Áñez, Rafael

doi:10.1016/j.molcata.2012.07.014

Cited by 4 publications

(5 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The adsorption energies and vibrational frequencies of small inorganic molecules including NO x , SO 2 , and CO on Au n + /MOR ( n = 1, 3) have been modeled using ONIOM(B3LYP:UFF). A benchmark of several ONIOM schemes was performed by using different combinations of QM cluster size and computational levels (Figure ) .…”

Section: Applications To Heterogeneous Catalysismentioning

confidence: 99%

The ONIOM Method and Its Applications

et al. 2015

View full text Add to dashboard Cite

Section: Applications To Heterogeneous Catalysismentioning

confidence: 99%

The ONIOM Method and Its Applications

et al. 2015

View full text Add to dashboard Cite

“…The full-electron 6-31+G * basis set was used for NO molecule. The combinations of UFF and B3LYP in the ONIOM2 methodology have been successfully and widely used in literature to study metal/zeolite systems [18,[22][23][24][25][26][27][28]. We employed the recommended scaling factor 0.9648 [29] for NO bond stretching calculations.…”

Section: Computational Details and Modelsmentioning

confidence: 99%

Theoretical ONIOM2/DFT study of Pd/ZSM-5 catalyst: CO and NO adsorption

Sierraalta

Aòez

Rincón

2014

JCM

Self Cite

View full text Add to dashboard Cite

In this study, we carried out two-layer ONIOM(DFT:MM) calculations to determine the adsorption enthalpies and vibrational frequencies of NO and CO molecules, on palladium exchanged zeolite (Pd/ZSM-5) catalyst. The results reveal that the local Al distribution near to Pd +2 influence the stretching frequencies as well as the adsorption enthalpies. The nine possible Al distributions studied can be gathered in two groups. One responsible for high CO and NO frequencies (υCO = 2146 cm −1 and υNO = 1880 cm −1 ) and the other one responsible for the low frequencies (υCO = 2127 cm −1 and υNO = 1840 cm −1 ). In general, the adsorption enthalpy of the CO is similar to the NO therefore; there is not a preferential adsorption of CO over the NO molecule.

show abstract

“…Both geometrical and electronic structures were analyzed to investigate the gas molecules sensing mechanism. In the research work of many scholars, Au is used to doped or load metal oxides to change the adsorption or catalytic performance of the system [54][55][56][57][58][59][60][61]. However, as far as we all know, few works have been used to study the gas-sensitivity properties of Au-doped WO3.…”

Section: Introductionmentioning

confidence: 99%

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Lin¹,

Huang²,

Yu³

et al. 2020

Commun. Theor. Phys.

View full text Add to dashboard Cite

Gas molecules (such as CH4, CO, H2O, H2S, NH3) adsorption on the pure and Au-doped WO3(001) surface have been studied by Density functional theory calculations with generalized gradient approximation. Based on the the calculation of adsorption energy, we found the most stable adsorption site for gas molecules by comparing the adsorption energies of different gas molecules on the WO3(001) surface. We have also compared the adsorption energy of five different gas molecules on the WO3(001) surface, our calculation results show that when the five kinds of gases are adsorbed on the pure WO3(001) surface, the order of the surface adsorption energy is CO > H2S > CH4 > H2O > NH3. And the results show that NH3 is the most easily adsorbed gas among the other four gases adsorbed on the surface of pure WO3(001) surface. We also calculated the five different gases on the Au-doped WO3(001) surface. The order of adsorption energy was found to be different from the previous calculation: CO > CH4 > H2S > H2O > NH3. These results provide a new route for the potential applications of Au-doped WO3 in gas molecules adsorption.

show abstract

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Cited by 4 publications

References 50 publications

The ONIOM Method and Its Applications

The ONIOM Method and Its Applications

Theoretical ONIOM2/DFT study of Pd/ZSM-5 catalyst: CO and NO adsorption

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au

Contact Info

Product

Resources

About

Nitrogen oxides and SO2 adsorption on Au/MOR catalyst: Adsorption sites, thermodynamic and vibrational frequencies. ONIOM study

Cited by 4 publications

References 50 publications

The ONIOM Method and Its Applications

The ONIOM Method and Its Applications

Theoretical ONIOM2/DFT study of Pd/ZSM-5 catalyst: CO and NO adsorption

A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

Contact Info

Product

Resources

About

A periodic DFT study on adsorption of small molecules (CH₄, CO, H₂O, H₂S, NH₃) on the WO₃ (001) surface-supported Au