Pressurized calcium looping in the presence of steam in a spout-fluidized-bed reactor with DFT analysis

Yaming FAN; Joseph G. YAO; Zili ZHANG; Mark SCEATS; Yuqun ZHUO; Liangliang LI; Geoffrey C. MAITLAND; Paul S. FENNELL

doi:10.1016/j.fuproc.2017.09.006

Pressurized calcium looping in the presence of steam in a spout-fluidized-bed reactor with DFT analysis

Yaming FAN, Joseph G. YAO^*, Zili ZHANG, Mark SCEATS, Yuqun ZHUO, Liangliang LI, Geoffrey C. MAITLAND, Paul S. FENNELL

^*Corresponding author for this work

Research output: Journal Publications › Journal Article (refereed) › peer-review

36 Citations (Scopus)

Abstract

Calcium looping is a high-temperature solid-looping process for CO₂ capture, exploiting cyclical carbonation of CaO. Previous work investigating the effects of steam on the carbonation reaction has produced conflicting results, with the majority of work conducted using thermogravimetric analyzers (TGA). Here, pressurized carbonation kinetics in the presence of steam in a 3 kW_e pressurized spout-fluidized bed reactor, gives a rigorous insight into the effects of steam. Pseudo-intrinsic kinetics were determined using an effectiveness factor model along with activation energies and kinetic expressions. The mechanism in which steam promotes CO₂ adsorption on the surface of CaO was investigated using density functional theory (DFT). The molecular-scale changes on the CaO surface owing to the presence of steam compared to the base case of CO₂ adsorption on a ‘clean’ (without steam) surface were simulated with the Cambridge Serial Total Energy Package (CASTEP) software. The results suggest that steam promotes CO₂ adsorption via the formation of surface OH groups on the CaO surface.

Original language	English
Pages (from-to)	24-41
Number of pages	18
Journal	Fuel Processing Technology
Volume	169
Early online date	21 Sept 2017
DOIs	https://doi.org/10.1016/j.fuproc.2017.09.006
Publication status	Published - Jan 2018
Externally published	Yes

Bibliographical note

PSF and JGY gratefully acknowledge assistance from the EPSRC through RCUK under grant number EP/K000446/1 (UKCCSRC). This work was supported by the Engineering and Physical Sciences Research Council (EPSRC), Calix Limited , National Natural Science Foundation of China via project No. 51376109 , and the Department of Energy & Climate Change ( DECC ). Requests for data should be sent to https://www.imperial.ac.uk/people/p.fennell .

Keywords

Calcium looping
Computational chemistry
Density functional theory
Fluidized bed
Steam

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title = "Pressurized calcium looping in the presence of steam in a spout-fluidized-bed reactor with DFT analysis",

abstract = "Calcium looping is a high-temperature solid-looping process for CO2 capture, exploiting cyclical carbonation of CaO. Previous work investigating the effects of steam on the carbonation reaction has produced conflicting results, with the majority of work conducted using thermogravimetric analyzers (TGA). Here, pressurized carbonation kinetics in the presence of steam in a 3 kWe pressurized spout-fluidized bed reactor, gives a rigorous insight into the effects of steam. Pseudo-intrinsic kinetics were determined using an effectiveness factor model along with activation energies and kinetic expressions. The mechanism in which steam promotes CO2 adsorption on the surface of CaO was investigated using density functional theory (DFT). The molecular-scale changes on the CaO surface owing to the presence of steam compared to the base case of CO2 adsorption on a {\textquoteleft}clean{\textquoteright} (without steam) surface were simulated with the Cambridge Serial Total Energy Package (CASTEP) software. The results suggest that steam promotes CO2 adsorption via the formation of surface OH groups on the CaO surface.",

keywords = "Calcium looping, Computational chemistry, Density functional theory, Fluidized bed, Steam",

author = "Yaming FAN and YAO, {Joseph G.} and Zili ZHANG and Mark SCEATS and Yuqun ZHUO and Liangliang LI and MAITLAND, {Geoffrey C.} and FENNELL, {Paul S.}",

note = "PSF and JGY gratefully acknowledge assistance from the EPSRC through RCUK under grant number EP/K000446/1 (UKCCSRC). This work was supported by the Engineering and Physical Sciences Research Council (EPSRC), Calix Limited , National Natural Science Foundation of China via project No. 51376109 , and the Department of Energy & Climate Change ( DECC ). Requests for data should be sent to https://www.imperial.ac.uk/people/p.fennell . ",

year = "2018",

month = jan,

doi = "10.1016/j.fuproc.2017.09.006",

language = "English",

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journal = "Fuel Processing Technology",

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AU - FAN, Yaming

AU - YAO, Joseph G.

AU - ZHANG, Zili

AU - SCEATS, Mark

AU - ZHUO, Yuqun

AU - LI, Liangliang

AU - MAITLAND, Geoffrey C.

AU - FENNELL, Paul S.

N1 - PSF and JGY gratefully acknowledge assistance from the EPSRC through RCUK under grant number EP/K000446/1 (UKCCSRC). This work was supported by the Engineering and Physical Sciences Research Council (EPSRC), Calix Limited , National Natural Science Foundation of China via project No. 51376109 , and the Department of Energy & Climate Change ( DECC ). Requests for data should be sent to https://www.imperial.ac.uk/people/p.fennell .

PY - 2018/1

Y1 - 2018/1

N2 - Calcium looping is a high-temperature solid-looping process for CO2 capture, exploiting cyclical carbonation of CaO. Previous work investigating the effects of steam on the carbonation reaction has produced conflicting results, with the majority of work conducted using thermogravimetric analyzers (TGA). Here, pressurized carbonation kinetics in the presence of steam in a 3 kWe pressurized spout-fluidized bed reactor, gives a rigorous insight into the effects of steam. Pseudo-intrinsic kinetics were determined using an effectiveness factor model along with activation energies and kinetic expressions. The mechanism in which steam promotes CO2 adsorption on the surface of CaO was investigated using density functional theory (DFT). The molecular-scale changes on the CaO surface owing to the presence of steam compared to the base case of CO2 adsorption on a ‘clean’ (without steam) surface were simulated with the Cambridge Serial Total Energy Package (CASTEP) software. The results suggest that steam promotes CO2 adsorption via the formation of surface OH groups on the CaO surface.

AB - Calcium looping is a high-temperature solid-looping process for CO2 capture, exploiting cyclical carbonation of CaO. Previous work investigating the effects of steam on the carbonation reaction has produced conflicting results, with the majority of work conducted using thermogravimetric analyzers (TGA). Here, pressurized carbonation kinetics in the presence of steam in a 3 kWe pressurized spout-fluidized bed reactor, gives a rigorous insight into the effects of steam. Pseudo-intrinsic kinetics were determined using an effectiveness factor model along with activation energies and kinetic expressions. The mechanism in which steam promotes CO2 adsorption on the surface of CaO was investigated using density functional theory (DFT). The molecular-scale changes on the CaO surface owing to the presence of steam compared to the base case of CO2 adsorption on a ‘clean’ (without steam) surface were simulated with the Cambridge Serial Total Energy Package (CASTEP) software. The results suggest that steam promotes CO2 adsorption via the formation of surface OH groups on the CaO surface.

KW - Calcium looping

KW - Computational chemistry

KW - Density functional theory

KW - Fluidized bed

KW - Steam

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U2 - 10.1016/j.fuproc.2017.09.006

DO - 10.1016/j.fuproc.2017.09.006

M3 - Journal Article (refereed)

AN - SCOPUS:85034016566

SN - 0378-3820

VL - 169

SP - 24

EP - 41

JO - Fuel Processing Technology

JF - Fuel Processing Technology

ER -

Pressurized calcium looping in the presence of steam in a spout-fluidized-bed reactor with DFT analysis

Abstract

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Keywords

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