2023

The cost of direct air capture and storage can be reduced via strategic deployment but is unlikely to fall below stated cost targets

Young, John; McQueen, Noah; Charalambous, Charithea; Foteinis, Spyros; Hawrot, Olivia; Ojeda, Manuel; Pilorgé, Hélène; Andresen, John; Psarras, Peter; Renforth, Phil; Garcia, Susana; van der Spek, Mijndert

The cost of direct air capture and storage can be reduced via strategic deployment but is unlikely to fall below stated cost targets Journal Article

In: One Earth, vol. 6, iss. 7, 2023.

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Shedding Light on the Stakeholders' Perspectives for Carbon Capture

Charalambous, Charithea; Moubarak, Elias; Schilling, Johannes; Fernandez, Eva Sanchez; Wang, Jin-Yu; Herraiz, Laura; Mcilwaine, Fergus; Jablonka, Kevin Maik; Moosavi, Seyed Mohamad; Herck, Joren Van; Mouchaham, Georges; Serre, Christian; Bardow, André; Smit, Berend; Garcia, Susana

Shedding Light on the Stakeholders' Perspectives for Carbon Capture Journal Article

In: ChemRxiv, 2023.

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Integrating environmental impacts into the screening of metal-organic frameworks for carbon capture

Schilling, J.; Sanchez-Fernandez, E.; Charalambous, C.; Moubarak, E.; Jablonka, K.; Smit, B.; Garcia, S.; Bardow, A.

Integrating environmental impacts into the screening of metal-organic frameworks for carbon capture Conference

33rd European Symposium on Computer-Aided Process Engineering (ESCAPE-33), Athens, Greece 2023.

BibTeX

Photo-upcycling of CO2 toward energy-dense hydrocarbons using MOF-based materials

Poudineh, Neda; McIntosh, Ruaraidh; Garcia, Susana

Photo-upcycling of CO2 toward energy-dense hydrocarbons using MOF-based materials Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

BibTeX

The PrISMa platform: A holistic vision to screen materials for carbon capture

Charalambous, Charithea; Moubarak, Elias; Sanchez-Fernandez, Eva; Schilling, Johannes; Wang, Jin-Yu; Herraiz, Laura; Mcilwaine, Fergus; Jablonka, Kevin; Bardow, André; Smit, Berend; Garcia, Susana

The PrISMa platform: A holistic vision to screen materials for carbon capture Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

BibTeX

Rapid and Accurate Prediction of Adsorption Isotherms for Materials Screening for Carbon Capture

Dufour-Décieux, Vincent; Rehner, Philipp; Schilling, Johannes; Moubarak, Elias; Smit, Berend; Gross, Joachim; and André Bardow,

Rapid and Accurate Prediction of Adsorption Isotherms for Materials Screening for Carbon Capture Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

BibTeX

Computational Screening Validation: Metal-Organic Framework Synthesis and Activation for CO2 Capture Applications

Domingues, Nency P.; Asghar, Aisha; Novotny, Balázs; Blokhina, Anastasia; Moubarak, Elias; andCharithea Charalambous, Kevin Maik Jablonka; Wang, Jinyu; Fernandez, Eva S.; Herraiz-Palomino, Laura; Mcilwaine, Fergus; Schilling, Johannes; Bardowd, André; García, Susana; Smit, Berend

Computational Screening Validation: Metal-Organic Framework Synthesis and Activation for CO2 Capture Applications Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

BibTeX

Unlocking CO2 adsorption in MOFs through Solvent Exchange Optimization

Blokhina, Anastasia; Asghar, Aisha; B., Novotny; Domingues, Nency P.; Smit, Berend

Unlocking CO2 adsorption in MOFs through Solvent Exchange Optimization Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

BibTeX

Sustainable adsorbents for carbon capture: A high-throughput screening approach based on environmental impacts

Schilling, J.; Sanchez-Fernandez, E.; Charalambous, C.; Moubarak, E.; Jablonka, K.; Smit, B.; Garcia, S.; Bardow, A.

Sustainable adsorbents for carbon capture: A high-throughput screening approach based on environmental impacts Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

BibTeX

Capturing Carbon across the Valley of Death

Garcia, Susana

Capturing Carbon across the Valley of Death Conference

Gordon Research Conference CCUS, Les Diablerets, Switzerland 2023.

Abstract | BibTeX

Highly selective CO2 photoreduction to CO on MOF-derived TiO2

Garvin, Matthew; Thompson, Warren A.; Tan, Jeannie Z. Y.; Kampouri, Stavroula; Ireland, Christopher P.; Smit, Berend; Brookfield, Adam; Collison, David; Negahdar, Leila; Beale, Andrew M.; Maroto-Valer, M. Mercedes; McIntosh, Ruaraidh D.; Garcia, Susana

Highly selective CO2 photoreduction to CO on MOF-derived TiO2 Journal Article

In: RSC SSustainability, 2023.

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A Molecular View of CO2 adsorption within porous materials

Reimer, Jeffrey

A Molecular View of CO2 adsorption within porous materials Presentation

26.01.2023.

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Process-informed adsorbent design guidelines for direct air capture

Young, John; Mcilwaine, Fergus; Smit, Berend; Garcia, Susana; van der Spek, Mijndert

Process-informed adsorbent design guidelines for direct air capture Journal Article

In: Chemical Engineering Journal, vol. 456, 2023.

Abstract | Links | BibTeX

Machine learning for industrial processes: Forecasting amine emissions from a carbon capture plant

Jablonka, Kevin; Charalambous, Charithea; Fernandez, Eva Sanchez; Wiechers, Georg; Monteiro, Juliana; Moser, Peter; Smit, Berend; Garcia, Susana

Machine learning for industrial processes: Forecasting amine emissions from a carbon capture plant Journal Article

In: Science Advances, vol. Vol 9, iss. Issue 1, 2023.

Abstract | Links | BibTeX

How to Decarbonize Our Energy Systems: Process-Informed Design of New Materials for Carbon Capture

Garcia, Susana; Smit, Berend

How to Decarbonize Our Energy Systems: Process-Informed Design of New Materials for Carbon Capture Journal Article

In: Chemie Ingenieur Technik, vol. 95, iss. 3, pp. 309-314, 2023.

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2022

Process-informed adsorbent design for direct air capture

Young, John; Mcilwaine, Fergus; Smit, Berend; Garcia, Susana; van der Spek, Mijndert

Process-informed adsorbent design for direct air capture Journal Article

In: ChemRxiv, 2022.

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Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

Domingues, Nency P.; Moosavi, Seyed Mohamad; Talirz, Leopold; Jablonka, Kevin Maik; Ireland, Christopher P.; Ebrahim, Fatmah Mish; Smit, Berend

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF Journal Article

In: Communications Chemistry, vol. 5, 2022.

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Towards benchmarking and advancing solid-sorbent direct air capture

Young, John; Mcilwaine, Fergus; García-Díez, Enrique; Smit, Berend; Garcia, Susana; der Spek, Mijndert Van

Towards benchmarking and advancing solid-sorbent direct air capture Proceedings

GHGT 16, 2022.

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Driving down the cost of direct air capture with intelligent policy design and technology deployment

Young, John; McQueen, Noah; Charalambous, Charithea; Foteinis, Spyros; Hawrot, Olivia; Ojeda, Manuel; Pilorgé, Hélène; Andresen, Joh; Psarras, Peter; Renforth, Phil; Garcia, Susana; der Spek, Mijndert Van

Driving down the cost of direct air capture with intelligent policy design and technology deployment Proceedings

GHGT 16, 2022.

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A data-science approach to predict the heat capacity of nanoporous materials

Moosavi, Seyed Mohamad; Novotny, Balázs Álmos; Ongari, Daniele; Moubarak, Elias; Asgari, Mehrdad; Kadioglu, Özge; Charalambous, Charithea; Ortega-Guerrero, Andres; Farmahini, Amir H.; Sarkisov, Lev; Garcia, Susana; Noé, Frank; Smit, Berend

A data-science approach to predict the heat capacity of nanoporous materials Journal Article

In: nature materials, 2022.

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A scalable solid-state nanoporous network with atomic-level interaction design for carbon dioxide capture

Mao, Haiyan; Tang, Jing; Day, Gregory S.; Peng, Yucan; Wang, Haoze; Xiao, Xin; Yang, Yufei; Jiang, Yuanwen; Chen, Shuo; Halat, David M.; Lund, Alicia; Lv, Xudong; Zhang, Wenbo; Yang, Chongqing; Lin, Zhou; Zhou, Hong-Cai; Pines, Alexander; Cui, Yi; Reimer, Jeffrey A.

A scalable solid-state nanoporous network with atomic-level interaction design for carbon dioxide capture Journal Article

In: SCIENCE ADVANCES, vol. 8, iss. 31, 2022.

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Environmental trade-offs of direct air capture technologies in climate change mitigation toward 2100

Qiu, Yang; Lamers, Patrick; Daioglou, Vassilis; McQueen, Noah; de Boer, Harmen-Sytze; Harmsen, Mathijs; Wilcox, Jennifer; Bardow, André; & Sangwon Suh,

Environmental trade-offs of direct air capture technologies in climate change mitigation toward 2100 Journal Article

In: Nature Communications, vol. 13, 2022.

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A molecular perspective on carbon capture

Reimer, Jeffrey A.

A molecular perspective on carbon capture Journal Article

In: Matter of Opinion, 2022.

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Characterization of Chemisorbed Species and Active Adsorption Sites in Mg−Al Mixed Metal Oxides for High-Temperature CO2 Capture

Lund, Alicia; V., Manohara G.; Song, Ah-Young; Jablonka, Kevin Maik; Ireland, Christopher P.; Cheah, Li Anne; Smit, Berend; Garcia, Susana; Reimer, Jeffrey A.

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg−Al Mixed Metal Oxides for High-Temperature CO2 Capture Journal Article

In: 2022.

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Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks

Ongari, D.; Talirz, L.; Jablonka, K. M.; Siderius, D. W.; Smit, B.

Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks Journal Article

In: J. Chem. Eng. Data , 2022.

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Overcoming mass transfer limitations in cross-linked polyethyleneimine-based adsorbents to enable selective CO2 capture at ambient temperature

Hamdy, Louise B.; Gougsa, Abel; Chow, Wing Ying; Russell, James E.; Garcia-Diaz, Enrique; Kulakova, Viktoriia; Garcia, Susana; Barron, Andrew R.; Taddei, Marco; Andreoli, Enrico

Overcoming mass transfer limitations in cross-linked polyethyleneimine-based adsorbents to enable selective CO2 capture at ambient temperature Journal Article

In: Materials Advances, 2022.

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2021

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Majumdar, S.; Moosavi, S. M.; Jablonka, K. M.; Ongari, D.; Smit, B.

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening Journal Article

In: ACS Appl. Mater. Interfaces, 2021.

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Can we systematically screen millions of chemical structures for cost-effective carbon capture?

Charalambous, Charithea; Moubarak, Fergus Mcilwaineand Elias; Smit, Berend; Garcia, Susana

Can we systematically screen millions of chemical structures for cost-effective carbon capture? Book Chapter

In: 2021, ISSN: ISSN 2172 - 6094.

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The impact of binary water–CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes

Young, John; García-Díez, Enrique; Garcia, Susana; van der Spek, Mijndert

The impact of binary water–CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes Journal Article

In: Energy & Environmental Science, 2021.

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The role of Carbon Capture, Utilization and Storage (CCUS) on the pathway to Net Zero greenhouse gas emissions: can we accelerate the transition to a low-carbon economy?

Garcia, Susana

The role of Carbon Capture, Utilization and Storage (CCUS) on the pathway to Net Zero greenhouse gas emissions: can we accelerate the transition to a low-carbon economy? Book Chapter

In: vol. 60, no. 30-33, Bulletin of the Spanish Carbon Group, 2021, ISSN: 2172-6094.

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Acetate intercalated Mg-Al layered double hydroxides (LDHs) through  modified amide hydrolysis: A new route to synthesize novel mixed metal  oxides (MMOs) for CO2 capture

Manohara, G. V.; Norris, David; Maroto-Valer, M. Mercedes; Garcia, Susana

Acetate intercalated Mg-Al layered double hydroxides (LDHs) through modified amide hydrolysis: A new route to synthesize novel mixed metal oxides (MMOs) for CO2 capture Journal Article

In: Dalton Transactions, 2021.

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Toward smart carbon capture with machine learning

Rahimi, Mohammad; Moosavi, Seyed Mohamad; Smit, Berend; Hatton, T. Alan

Toward smart carbon capture with machine learning Journal Article

In: Cell Reports Physical Science, 2021.

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Process-informed Design of Tailor-made Sorbent Materials for Energy Efficient Carbon Capture (PrISMa)

Garcia, S.; Smit, B.; Reimer, J. A.; Anantharaman, R.; Bardow, A.

Process-informed Design of Tailor-made Sorbent Materials for Energy Efficient Carbon Capture (PrISMa) Journal Article

In: Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March, 2021.

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Advanced methodology for screening of novel adsorption materials for cost-efficient CO2 capture

Riboldi, L.; Charalambous, C.; Moubarak, E.; Anantharaman, R.; Roussanaly, S.; C. Fu, B. Smit; Young, J.; der Spek, M. Van; Sanchez-Fernandez, E.; Ongari, D.; Majumdar, S.; García-Díez, E.; Kulakova, V.; Garcia, S.

Advanced methodology for screening of novel adsorption materials for cost-efficient CO2 capture Conference

2021.

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Investigating H2O and CO2 co-adsorption on amine-functionalised solid sorbents for direct air capture

Young, J.; García-Díez, E.; Garcia, S.; Ireland, C.; Smit, B.; van der Spek, M.

Investigating H2O and CO2 co-adsorption on amine-functionalised solid sorbents for direct air capture Conference

2021.

Links | BibTeX

Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2 Capture Applications

Veerabhadrappa, Manohara Gudiyor; Maroto-Valer, M. Mercedes; Chen, Yuhang; Garcia*, Susana

Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2 Capture Applications Journal Article

In: ACS Applied Materials and Interfaces, vol. 13, no. 10, pp. 11805–11813, 2021.

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ALIGN-CCUS: Results of the 18-month test with aqueous AMP/PZ solvent at the pilot plant at Niederaussem – solvent management, emissions and dynamic behavior

Moser, Peter; Wiechers, Georg; Schmidt, Sandra; Monteiro, Juliana Garcia Moretz-Sohn; Goetheer, Earl; Charalambous, Charithea; Saleh, Ahmed; van der Spek, Mijndert; Garcia, Susana

ALIGN-CCUS: Results of the 18-month test with aqueous AMP/PZ solvent at the pilot plant at Niederaussem – solvent management, emissions and dynamic behavior Journal Article

In: International Journal of Greenhouse Gas Control, vol. 109, 2021.

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Binder free novel synthesis of structured hybrid mixed metal oxides (MMOs) for high temperature CO2 capture

G.V., Manohara; Maroto-Valer, M. Mercedes; Garcia, Susana

Binder free novel synthesis of structured hybrid mixed metal oxides (MMOs) for high temperature CO2 capture Journal Article

In: Chemical Engineering Journal , vol. Volume 415, 2021.

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A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space"

Jablonka, Kevin Maik; Mcilwaine, Fergus; Garcia, Susana; Smit, Berend; Yoo, Brian

A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space" Miscellaneous

2021.

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2020

A data-driven perspective on the colours of metal–organic frameworks

Jablonka, Kevin M; Moosavi, Seyed M; Asgari, Mehrdad; Ireland, Christopher; Patiny, Luc; Smit, Berend

A data-driven perspective on the colours of metal–organic frameworks Journal Article

In: Chemical Science - the Royal Society of Chemistry, 2020.

Abstract | Links | BibTeX

CO2 Recovery from Ultra-Dilute Streams: Bridging a Novel Temperature Vacuum Swing Adsorption Model with Materials Screening

Charalambous, C.; Moubarak, E.; Young, J.; Sanchez-Fernandez, E.; Moosavi, S. M.; Majumdar, S.; van der Spek, M.; Smit, B.; Garcia, S.

CO2 Recovery from Ultra-Dilute Streams: Bridging a Novel Temperature Vacuum Swing Adsorption Model with Materials Screening Conference

AIChE Annual Meeting 2020.

Links | BibTeX

Integrating process design and materials genomics for energy efficient adsorption-based capture technologies

Garcia, Susana; Smit, Berend; Reimer, Jeffery. A.; Anantharaman, Rahul; Sanchez-Fernandez, Eva

Integrating process design and materials genomics for energy efficient adsorption-based capture technologies Conference

AIChE Annual Meeting 2020.

Links | BibTeX

The Role of Machine Learning in the Understanding and Design of Materials

Moosavi, Seyed M; Jablonka, Kevin M; Smit, Berend

The Role of Machine Learning in the Understanding and Design of Materials Journal Article

In: Journal of the American Chemical Society , 2020.

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Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

Ongari, Daniele; Talirz, Leopold; Smit, Berend

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution Journal Article

In: ACS Central Science, 2020.

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Carbon capture and storage: making fossil fuels great again?

Smit, Berend; Garcia, Susana

Carbon capture and storage: making fossil fuels great again? Journal Article

In: Europhysics News, vol. 51, no. 2, pp. 20-22, 2020.

Abstract | Links | BibTeX

CO2 Capture and Utilization Editorial

Fernández, José R.; Garcia, Susana; Sanz-Pérez, Eloy S.

CO2 Capture and Utilization Editorial Journal Article

In: Industrial & Engineering Chemistry Research, vol. 59, no. 15, pp. 6767-6772, 2020.

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2019

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

Boyd, Peter G.; Chidambaram, Arunraj; García-Díez, Enrique; Ireland, Christopher P.; Daff, Thomas D.; Bounds, Richard; Gładysiak, Andrzej; Schouwink, Pascal; Moosavi, Seyed Mohamad; Maroto-Valer, M. Mercedes; Reimer, Jeffrey A.; Navarro, Jorge A. R.; Woo, Tom K.; Garcia, Susana; Stylianou, Kyriakos C.; Smit, Berend

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture Journal Article

In: Nature, vol. 579, pp. 253-256, 2019.

Abstract | Links | BibTeX