SeO 2 adsorption on CaO surface: DFT study on the adsorption of a single SeO 2 molecule

Fan, Yaming; Zhuo, Yuqun; Lou, Yu; Zhu, Zhenwu; Li, L.

doi:10.1016/j.apsusc.2017.03.196

Cited by 55 publications

(25 citation statements)

References 30 publications

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“…In our case we also detected the broadening of Ca atom p-states from 1.02eV in the bulk to 1.17eV in the surface. This DOS curves behavior agreed with many previous results 57,58 .…”

Section: The Cao (001) Surface Geometry and Electronic Structuresupporting

confidence: 93%

“…Regarding the size of the slab, several tests has been performed. Fan et al 57 report that a 3x3 CaO (001) five-layer slab model with a periodic structure is enough to describe this CaO surface with acceptable values of physical and chemistry properties. Broqvist et al 15 concluded that four layers slab it is enough.…”

Section: The Cao (001) Surface Geometry and Electronic Structurementioning

confidence: 99%

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DFT study of ethanol adsorption on CaO(0 0 1) surface

Orazi

Juan

Gonzalez

et al. 2020

Applied Surface Science

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“…In our case we also detected the broadening of Ca atom p-states from 1.02eV in the bulk to 1.17eV in the surface. This DOS curves behavior agreed with many previous results 57,58 .…”

Section: The Cao (001) Surface Geometry and Electronic Structuresupporting

confidence: 93%

Section: The Cao (001) Surface Geometry and Electronic Structurementioning

confidence: 99%

DFT study of ethanol adsorption on CaO(0 0 1) surface

Orazi

Juan

Gonzalez

et al. 2020

Applied Surface Science

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“…The first-principles calculations based on DFT were performed using the Cambridge Sequential Total Energy Package (CASTEP) and the Perdew-Wang-91 (PW91) functional within the generalized gradient approximation (GGA) [20]. The energy cutoff was set to 400 eV, and a 2 × 2 × 1 k-point grid sampling was used for Brillouin-zone integration throughout the study [21][22][23][24]. The dynamics were calculated using the NTV ensemble, and the time step for the solution of dynamic KS equation was configured at 1.0 fs.…”

Section: Computational Detailsmentioning

confidence: 99%

Adsorption Characteristics of Gas Molecules (H2O, CO2, CO, CH4, and H2) on CaO-Based Catalysts during Biomass Thermal Conversion with in Situ CO2 Capture

et al. 2019

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Biomass thermochemical conversion with in situ CO2 capture is a promising technology in the production of high-quality gas. The adsorption competition mechanism of gas molecules (H2O, CO2, CO, CH4, and H2) on CaO-based catalyst surfaces was studied using density functional theory (DFT) and experimental methods. The adsorption characteristics of CO2 on CaO and 10 wt % Ni/CaO (100) surfaces were investigated in a temperature range of 550–700 °C. The adsorption energies were increased and then weakened, reaching their maximum at 650 °C. The simulation results were verified by CO2 temperature-programmed desorption (CO2-TPD) experiments. By the density of states and Mulliken population analysis, CaO doped with Ni caused a change in the electronic structure of the Osurf atom and decreased the C–O bond stability. The molecular competition mechanism on the CaO-based catalyst surface was identified by DFT simulation. As a result, the adsorption energies decreased in the following order: H2O > CO2 > CO > CH4 > H2. The increase of CO2 adsorption energy on the 10 wt % Ni/CaO surface, compared with the CaO surface, was the largest among those of the studied molecules, and its value increased from 1.45 eV to 1.81 eV. Therefore, the 10 wt % Ni/CaO catalyst is conducive to in situ CO2 capture in biomass pyrolysis.

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“…Despite experimental and theoretical work, there is still a need to understand the mechanism of steam‐enhanced carbonation because nearly all the proposed mechanisms are speculative. Recent studies show that the adsorption simulation using density functional theory (DFT) by first principles offers a fundamental way to explain the reaction mechanism . On one hand, the adsorption properties of CO 2 on different CaO surfaces have already been studied and the results showed that CO 2 molecules were strongly adsorbed on the O‐top site .…”

Section: Introductionmentioning

confidence: 99%

Explaining steam‐enhanced carbonation of CaO based on first principles

et al. 2018

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Calcium-based sorbents have been regarded as effective agents for capturing CO 2 from industrial flue gas. Recent studies have shown that steam can enhance the carbonation performance of calcium-based sorbents. In this paper, a CaO (001) surface was made to investigate the micro-level mechanism of steam-enhanced carbonation based on first principles calculations. Charge transfer and bond population were calculated to evaluate an interaction effect between adsorbates and the CaO (001) surface. Individual adsorption of CO 2 and H 2 O was compared with binary adsorption and co-adsorption of the two molecules on the CaO (001) surface, based on dispersion-corrected density functional theory (DFT-D) calculations. First, the predicted adsorption energies suggest the O-top site is the best site. It forms carbonate-like structure and hydroxyl-like structure for the individual adsorption of CO 2 and H 2 O. Binary adsorption calculations indicate that H 2 O is more easily adsorbed by the CaO (001) surface than CO 2 . The adsorption of H 2 O and CO 2 adsorption are promoted in comparison with their individual adsorption on the CaO (001) surface. Moreover, the analysis of adsorption energies and partial density of states (PDOS) suggests that a H 2 O-CaO (001) surface (CaO (001) surface that has already adsorbed H 2 O) is more reactive than the clean CaO (001) surface for CO 2 adsorption, which further supports the idea that the steam-enhanced mechanism is an Eley-Rideal (E-R) mechanism, which means H 2 O is adsorbed on the CaO surface, and then CO 2 is adsorbed. C

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SeO 2 adsorption on CaO surface: DFT study on the adsorption of a single SeO 2 molecule

Cited by 55 publications

References 30 publications

DFT study of ethanol adsorption on CaO(0 0 1) surface

DFT study of ethanol adsorption on CaO(0 0 1) surface

Adsorption Characteristics of Gas Molecules (H2O, CO2, CO, CH4, and H2) on CaO-Based Catalysts during Biomass Thermal Conversion with in Situ CO2 Capture

Explaining steam‐enhanced carbonation of CaO based on first principles

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SeO 2 adsorption on CaO surface: DFT study on the adsorption of a single SeO 2 molecule

Cited by 55 publications

References 30 publications

DFT study of ethanol adsorption on CaO(0 0 1) surface

DFT study of ethanol adsorption on CaO(0 0 1) surface

Adsorption Characteristics of Gas Molecules (H2O, CO2, CO, CH4, and H2) on CaO-Based Catalysts during Biomass Thermal Conversion with in Situ CO2 Capture

Explaining steam‐enhanced carbonation of CaO based on first principles

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Product

Resources

About

DFT study of ethanol adsorption on CaO(0 0 1) surface

DFT study of ethanol adsorption on CaO(0 0 1) surface