Explaining steam‐enhanced carbonation of CaO based on first principles

Yang, Peng; Duan, Lunbo; Tang, Hongjian; Cai, Tianyi; Sun, Zhao

doi:10.1002/ghg.1822

Cited by 27 publications

(21 citation statements)

References 34 publications

(48 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The bond lengths of C‐O and H‐O are presented in Table . The bond length of C‐O s was 1.434 Å, which is in agreement with the previous works . Whether CO 2 was adsorbed alone or co‐adsorbed with H 2 O on the surfaces, the bond lengths of C‐O s adsorbed on the C‐Mn‐CaO were shorter than those on the CaO (1 0 0) surface.…”

Section: Resultssupporting

confidence: 90%

“…(b) and (c), a shift to the highest binding energy of Ca 2p and O 1s in C‐Mn‐CaO was found, which was not observed in the original CaO. It means that it was easier for the Ca atom and O atom in C‐Mn‐CaO to give electrons to CO 2 than the original CaO, which assisted the fast formation of CO 3 . The doping of Mn in CaO was beneficial to the electron transport from CaO to CO 2 , which accelerated the carbonation rates of CaO.…”

Section: Resultsmentioning

confidence: 93%

“…Doping additives into calcium‐based sorbents is an effective and economical method to improve their CO 2 capture capacities . Some metal oxides like Al 2 O 3 20–23 , La 2 O 3 23 and MgO with high sintering resistance can provide stable frameworks and enhance the sintering resistance of CaO during multiple carbonation / calcination cycles.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A study of the synergistic effects of Mn/steam on CO₂ capture performance of CaO by experiment and DFT calculation

Wan

et al. 2019

Greenhouse Gases

View full text Add to dashboard Cite

Novel Mn‐doped CaO was prepared by the combustion method. The CO2 capture performance of Mn‐doped CaO, carbonated in the presence of steam and under severe calcination conditions (950°C and 70% CO2/30% N2) during calcium looping cycles, was investigated in a dual fixed‐bed reactor. The intercoupling effects of Mn and steam on CO2 capture by CaO were also studied. Doping of Mn in CaO by the combustion method greatly improved the CO2 capture capacity of CaO. The carbonation conversions of Mn‐doped CaO increased with increasing steam concentration from 0 to 15%. When the molar ratio of Mn/Ca was 0.75 : 100, Mn‐doped CaO achieved the highest CO2 capture capacity. Under severe calcination conditions, the carbonation conversion of Mn‐doped CaO, where the molar ratio of Mn to Ca = 0.75 : 100 in the presence of 15% steam, was about 0.4 after ten cycles (carbonation for 5 min at 650°C under 15% CO2/15% steam/N2), which was 4.38 times as high as that of the original CaO in the absence of steam. The cyclic CO2 capture capacities of CaO were improved by Mn and steam. Synergistic enhancement effects of Mn and steam on the CO2 capture capacities of CaO were also found. The effect of steam on the carbonation conversion of Mn‐doped CaO was stronger than that of the original CaO. Mn in the presence of steam showed a more positive effect on CO2 capture by CaO. X‐ray photoelectron spectroscopy analysis showed that doping of Mn in CaO enhanced the transport of electrons in the carbonation of CaO, which helped to increase the carbonation rate. When steam was present in the carbonation, Mn‐doped CaO possessed a more porous structure and smaller CaO grains than the original CaO during the cycles. Simulation calculations using periodic density functional theory (DFT) showed that CO2 molecules were easier to absorb on CaO owing to the doping of Mn and the presence of steam. The synergistic enhancement effects of Mn and steam on CO2 captured the performance of CaO. © 2019 Society of Chemical Industry and John Wiley & Sons, Ltd.

show abstract

Section: Resultssupporting

confidence: 90%

Section: Resultsmentioning

confidence: 93%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A study of the synergistic effects of Mn/steam on CO₂ capture performance of CaO by experiment and DFT calculation

Wan

et al. 2019

Greenhouse Gases

View full text Add to dashboard Cite

show abstract

“…It is essential to explain the promotion role of steam in the carbonation enhancement and sulfation inhibition in the adsorption process from a mechanical point of view. By DFT calculations on first principles, Yang et al . believed that the H 2 O adsorption on CaO(001) surface enhanced the CO 2 adsorption, confirming the enhancement of steam during the carbonation stage.…”

Section: Introductionmentioning

confidence: 94%

“…Recently, density functional theory (DFT) calculations were applied to explain the micro‐mechanism of reactions . By studying SO 2 and CO 2 adsorption on pristine CaO and alkali‐metal‐doped CaO, Wang et al .…”

Section: Introductionmentioning

confidence: 99%

Mechanism of steam‐declined sulfation and steam‐enhanced carbonation by DFT calculations

et al. 2019

Self Cite

View full text Add to dashboard Cite

Sulfur dioxide (SO2) and carbon dioxide (CO2) removals are of great significance for fossil fuel combustion, where they can be simultaneously captured by calcium‐based absorbents. Nevertheless, the CO2 uptake capacity declines with SO2 partial pressures. This paper aims at explaining the mechanisms of steam‐declined sulfation and steam‐enhanced carbonation by density functional theory calculations. CaO(001) surface is chosen as the absorbent, and the transition state is calculated to obtain the desorption barrier energy of the adsorbates. By analyzing the desorption of the adsorbate on pristine CaO(001) surface and the CaO(001) surface that has adsorbed other adsorbate, it can be concluded that SO2 adsorption inhibits CO2 adsorption since the barrier energy of CO2 desorption on SO2‐CaO(001) surface (24.15 kJ mol–1) is less than CO2 desorption on CaO(001) surface (129.52 kJ mol–1). By comparing the coadsorption energy of the two adsorbates with the sum of the adsorption energy of each adsorbate, it is practical that the H2O adsorption inhibits SO2 adsorption because the calculated coadsorption energy (−221.27 kJ mol–1) is larger than the sum of H2O adsorption energy (–100.00 kJ mol–1) and SO2 adsorption energy (−194.37 kJ mol–1). However, the calculated coadsorption energy of H2O and CO2 adsorption (−254.89 kJ mol–1) is less than the sum of CO2 adsorption energy (−144.23 kJ mol–1) and H2O adsorption energy (−100.00 kJ mol–1), indicating the promotion of CO2 adsorption. Steam in the adsorption process plays the roles of sulfation suppression and carbonation enhancement. © 2019 Society of Chemical Industry and John Wiley & Sons, Ltd.

show abstract

Performance of limestone‐based sorbent for sorption‐enhanced gasification in dual interconnected fluidized bed reactors

et al. 2022

View full text Add to dashboard Cite

A possibility to carry out sorption‐enhanced gasification (SEG) is represented by its integration with the calcium looping concept in dual interconnected fluidized beds (DIFB). This article is focused on the sorbent CO2 uptake performance and attrition/fragmentation tendency when operating conditions simulating those of a DIFB‐SEG process are adopted. Experiments were carried out on a commercial Italian limestone in a laboratory‐scale DIFB reactor. Carbonation was carried out in a range of test conditions, including variable temperature (600–700°C) and absence/presence of steam (10% by volume); CO2 concentration was set at 10% by volume. The characterization is extended by investigating the behavior of preprocessed DIFB‐SEG samples on impact fragmentation tests, conducted in an ex situ apparatus. Tests were carried out for impact velocities in the range 17–45 m/s. Results were discussed considering both the impact velocity value and the operating conditions under which the sample was preprocessed in the fluidized bed.

show abstract

Explaining steam‐enhanced carbonation of CaO based on first principles

Cited by 27 publications

References 34 publications

A study of the synergistic effects of Mn/steam on CO₂ capture performance of CaO by experiment and DFT calculation

A study of the synergistic effects of Mn/steam on CO₂ capture performance of CaO by experiment and DFT calculation

Mechanism of steam‐declined sulfation and steam‐enhanced carbonation by DFT calculations

Performance of limestone‐based sorbent for sorption‐enhanced gasification in dual interconnected fluidized bed reactors

Contact Info

Product

Resources

About

Explaining steam‐enhanced carbonation of CaO based on first principles

Cited by 27 publications

References 34 publications

A study of the synergistic effects of Mn/steam on CO2 capture performance of CaO by experiment and DFT calculation

A study of the synergistic effects of Mn/steam on CO2 capture performance of CaO by experiment and DFT calculation

Mechanism of steam‐declined sulfation and steam‐enhanced carbonation by DFT calculations

Performance of limestone‐based sorbent for sorption‐enhanced gasification in dual interconnected fluidized bed reactors

Contact Info

Product

Resources

About

A study of the synergistic effects of Mn/steam on CO₂ capture performance of CaO by experiment and DFT calculation

A study of the synergistic effects of Mn/steam on CO₂ capture performance of CaO by experiment and DFT calculation