Charalambous, C., Moubarak, E., Schilling, J. et
.
A holistic platform for
accelerating sorbent-based
carbon capture.
al
Nature
INTRODUCTION
• Reducing CO2 , involves Large Scale Deployment.
• Sequence of research:
a)Material Design
b)Optimizing Process
c)Scaling : Impacts Economics and Environment
d)Assessing Greenhouse During Plant Life
• PrISMa  Integrates Material Design Techno-eco And
Life Cycle Assessment
• Process-Informed design of tailor-made Sorbent
Materials
PrISMa
• Designed to screen solid adsorbent materials for carbon
capture.
• Applied to 66 case studies (defined by source, sink,
process configuration & geographic region)
• assess the effect of
• 𝐶𝑂2 concentration
• region-specific parameters
• availability of utilities, fuel, and electricity prices
on the selection of the optimal materials for a specific
case study.
MOFs(Metal Organic Framework)
• crystalline materials made of metal ions
coordinated to organic ligands to form porous
structures.
• The metal ions or clusters act as nodes
• linkers, typically carboxylates, phosphonates,
or other functional groups capable of
coordinating to metal ions
• extremely high surface areas, tunable pore
Data flowchart of 4 layers of the PrISMa platform
Material Layer
• Material layer :
• “material properties" is the
database
• contains required physical
properties & thermodynamic
adsorption properties
• data obtained experimentally
or from molecular simulations
• molecular simulations use as
input the crystal structures
• Process layer:
• Compute parameters
• uses “equipment
data“, process
parameters &
operational
conditions (stored in
“process data").
• TEA layer :
•
assess the economic
and technical viability
• uses region-specific
data on the utilities
• region-specific data
related to the cost of
materials and
construction
• LCA layer:
• evaluates environmental impacts
over plant’s lifetime
• scores of the background system
taken from commercial LCA
databases
• Life Cycle Inventory (LCI) data
for the predictive LCA model
Output of Material Layer
1. Henry coefficient
2. Henry selectivity
3. Pure component capacity
4. Water resistance coefficient
Foreground data for the Process layer
5. Crystal density
6.
Pure component isotherm
7.
Isosteric heat of adsorption
8.
Average heat of adsorption
9.
𝐻2 𝑂 desorption loading
10. Heat capacity
Output of Process Layer
1. Purity %
2. Recovery %
3. Effective recovery %)
4. Working capacity
5. Productivity
6. Specific thermal energy for heating
7. Specific thermal energy for cooling
8. Specific electrical energy
Foreground data for the TEA layer
9. Cycle time and step times
10. 𝐶𝑂2 captured
11. Water-loaded fraction of the sorbent bed, α
12. Amount of product of each gas at HS (list)
13. Amount of waste of each gas at VS (list)
14. List of P, T and molar fraction of 𝐶𝑂2 at vacuum
Output of TEA Layer
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CAPEX
OPEX
CAC
nCAC
LCOC
CCC
LCOE
𝐶𝑂2 avoided
Specific 𝐶𝑂2 emissions
SPECCA
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Total mass of 𝐶𝑂2 captured
Total mass of required adsorbent material
Total amount of parasitic load
Total heat amount supplied by each utility system
Total power amount supplied by each utility system
Total cooling amount supplied by each utility system
Total mass of carbon steel of the equipment
Foreground data for the LCA layer
Output of LCA Layer
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Climate Change
Water Use
Energy Resources: Non-Renewable
Material Resources: Metals/Minerals
Land Use
Acidification
Ecotoxicity: Freshwater
Eutrophication: Freshwater
Eutrophication: Marine
Eutrophication: Terrestrial
Human Toxicity: Carcinogenic
Human Toxicity: Non-Carcinogenic
Particulate Matter Formation
Ozone Depletion
Photochemical Ozone Formation: Human Health
About KPIs
KPI
Description
Materials Layer
S
Ratio of the 𝐶𝑂2 and 𝑁2 Henry’s coefficients
Process Layer
Pu
The molar fraction of 𝐶𝑂2 in the product stream
P
The amount of captured 𝐶𝑂2
cycle.
per kg adsorbent during a process
Techno-economic analysis (TEA) layer
nCAC
Quantifies the cost of avoiding emitting 𝐶𝑂2
over the plant’s life cycle.
into the atmosphere
Life-cycle assessment (LCA) layer
CC
Total GWP due to greenhouse gas emissions from the capture
process to the air and 𝐶𝑂2 uptake from the atmosphere.
MR:MM
Indicates use minerals and metals and considers the availability
Materials performance
for TVSA carbon-capture process at 0.6 bar added to cement plant in UK
Comparison of materials ranking
for a TVSA carbon-capture process at 0.6 bar added to a cement
Comparison of process configurations and
regions
Materials ranking for LCA-KPIs for cement
in the UK with TVSA process at 0.6 bar
Ranking of the two classes of metals
. Top: abundant metals (Mg, Zn, Mn), and Bottom: more rare metals (Cu, Lu,
Ranking of materials
Iterative Material Discovery
Energy Balances