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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Effect of multiple calcination cycles on CO 2 capture efficiency during carbonation of MgO in a mineral looping process

Magnesium oxide (MgO) is considered as a potential sorbent for direct air capture of carbon dioxide in a looping process. Previous research on mineral looping for carbon capture from flue gas using MgO has shown deactivation of the sorbent with repeated cycles but repeated cycling for carbonation at ambient conditions has not been yet investigated. Here, we tested three cycles of carbonation for MgO nano-scale powders with different starting surface area. We find that carbonation efficiency is higher at higher surface area. No decrease in carbonation efficiency was observed with cycling, instead we find that carbonation efficiency and surface area are stable or even increasing with cycling. Based on our experimental data, we hypothesize that the carbonation in presence of relative humidity leads to first hydration of MgO, leading to formation of brucite (Mg(OH) 2 ). This formation of Mg(OH) 2 is a volume-increasing reaction, which leads to fracturing of MgO particles and results in an increase in surface area. We observed formation of amorphous and crystalline hydrated carbonates. The crystalline phase observed was nesquehonite (MgCO 3 ⋅ 3H 2 O). Our results show that MgO does not show any deactivation with repeated cycling for carbon capture at ambient conditions and in the presence of humidity. These findings therefore indicate that MgO is a suitable candidate as sorbent material for direct air capture of carbon dioxide.

Ambient weathering↗
DOE OSTI2024

High-temperature carbon dioxide capture in a porous material with terminal zinc hydride sites

Carbon capture can mitigate point-source carbon dioxide (CO 2 ) emissions, but hurdles remain that impede the widespread adoption of amine-based technologies. Capturing CO 2 at temperatures closer to those of many industrial exhaust streams (>200°C) is of interest, although metal oxide absorbents that operate at these temperatures typically exhibit sluggish CO 2 absorption kinetics and instability to cycling. Here, in this study, we report a porous metal–organic framework featuring terminal zinc hydride sites that reversibly bind CO 2 at temperatures above 200°C—conditions that are unprecedented for intrinsically porous materials. Gas adsorption, structural, spectroscopic, and computational analyses elucidate the rapid, reversible nature of this transformation. Extended cycling and breakthrough analyses reveal that the material is capable of deep carbon capture at low CO 2 concentrations and high temperatures relevant to postcombustion capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Commercial-Scale Front-End Engineering Design (Feed) Study for MTR’s Membrane CO 2 Capture Process

This is the final report for a DOE sponsored project (DE-FE00031846) where MTR, Sargent & Lundy (S&L), Trimeric Corporation (Trimeric), in cooperation with Basin Electric Power Cooperative (BEPC), and Electric Power Research Institute (EPRI), completed a full-scale Front End Engineering and Design (FEED) study to evaluate the retrofit of MTR’s membrane-based post-combustion carbon dioxide (CO2) capture technology to the BEPC Dry Fork Station (DFS) Unit 1. The capture plant is designed to treat the entire flue gas flow from DFS; it is estimated that this system will capture 6,560 tonnes per day (TPD) of carbon dioxide. The overall goal of the project was to develop an AACE Level 2 Capital Cost Estimate with an accuracy of ±15% to demonstrate the economic feasibility of constructing and operating the MTR CO2 capture plant.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

In Silico Screening of CO 2 –Dipeptide Interactions for Bioinspired Carbon Capture

Carbon capture, sequestration and utilization offers a viable solution for reducing the total amount of atmospheric CO 2 concentrations. On an industrial scale, amine-based solvents are extensively employed for CO 2 capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by-products, such as nitrosamines. An alternative approach is the biomimicry of sustainable materials that have strong affinity and selectivity for CO 2 . Bioinspired approaches, such as those based on naturally occurring amino acids, have been proposed for direct air capture methodologies. In this study, we present a database consisting of 960 dipeptide molecular structures, composed of the 20 naturally occurring amino acids. Furthermore, those structures were analyzed with a novel computational workflow presented in this work that considers certain interaction sites that determine CO 2 affinity. Density functional theory (DFT) and symmetry-adapted perturbation theory (SAPT) computations were performed for the calculation of CO 2 interaction energies, which allowed to limit our search space to 400 unique dipeptide structures. Using this computational workflow, we provide statistical insights into dipeptides and their affinity for CO 2 binding, as well as design principles that can further enhance CO 2 capture through cooperative binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluation of Aliphatic Alcohols for CO 2 Capture Using the Characteristic Carbonate Frequency

Control over CO 2 capture and utilization are important scientific and technological challenges. Although a variety of amine absorbents are used for capture, releasing the captured CO 2 is often difficult and limits their recyclability. Therefore, it is crucial to control the strength of the CO 2 bond with the absorbent. Furthermore, it is desirable to use a method that can conveniently report the strength of this bond. This motivates exploring adducts of CO 2 with alcohols in the presence of a base, using vibrational spectroscopy to report on the bond strength. Although reactions of alcohols with CO 2 to form alkyl carbonates are known, a systematic study of these adducts has not been conducted. Here we show formation of alkyl carbonates by a series of alcohols spanning the pK a range 9.5 to 16.8. We show experimental and computational results for the frequency of the characteristic asymmetric stretch of the carbonate and demonstrate that it correlates inversely with the pK a of the alcohol. Based on computations of the bond lengths and previous work, we propose that this frequency also correlates inversely with the adduct strength. As a result, this work extends the scope of CO 2 capture reagents and inspires further research in tuning alcohols as reversible absorbents.

Alcohols↗
DOE OSTI2022

Influence of design and operating parameters for additively manufactured intensified packing devices on CO 2 -Absorption column cooling and capture efficiency

Solvent-based CO 2 absorption is technologically a matured CO 2 capture pathway but suffers from: high regeneration energy demand, and solvent temperature rise and decreased capture efficiency caused by the heat of reaction. While research has focused on developing non-aqueous and low-aqueous solvents for decreasing the regeneration energy, the temperature bulge due to exothermic absorption is typically dealt with by cooling the solvent with an external inter-stage heat-exchanger. This approach may increase the overall process footprint, as well as capital and operating costs. Here, the current study explores a process intensification approach by incorporating inside the column an additively manufactured intensified packing device that consists of corrugated plates and internal coolant channels. The corrugated plates provide surface area for mass transfer between gas and liquid, while cooling fluid inside the internal channels removes heat from the exothermic reactive system. Two different intensified devices with specific surface areas of 266 m 2 /m 3 and 359 m 2 /m 3 were designed, manufactured, and tested inside a 2.06-m long and 0.203-m diameter column packed with commercial Mellapak 250Y packing. The device with a lower surface area showed up to 27 % reduction in cooling performance. A steady-state heat transfer model provides good agreement with the experimental column temperature and intra-stage heat removal data. Although a decrease in heat transfer performance was observed for the device with lower surface area, CO 2 capture experiments performed with simulated flue gas and low-aqueous solvent demonstrated that both intensified devices lead to a similar improvement of 12 % in capture efficiency. This study provides an understanding on simplifying the intensified packing device geometry and decreasing the device fabrication cost by 25 % without compromising with the CO 2 absorption performance of the packed column.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Aging studies of Dual functional materials for CO 2 direct air capture with in situ methanation under simulated ambient conditions: Ru thrifting for cost reduction

Dual function materials (DFMs) comprised of 0.25 %Ru, 6.1 %Na 2 O/γ-Al 2 O 3 //monolith were evaluated for about 250 hours time-on-stream (TOS) at various simulated ambient climate capture conditions followed by temperature swing methanation to 280 °C. Herein this paper focuses on the impact of thrifting Ru to low levels and the impact on performance. Results showed both stable CO 2 capture capacity and CH 4 production with 0.25 % Ru DFM deposited on a ceramic monolith. The CO 2 conversion to CH 4 production was decreased slightly by the Ru decrease from 1 % to 0.25 %. The capture capacity decreased since a lower Ru content reduces the complete decomposition of the Na 2 CO 3 precursor producing fewer active adsorption sites (“Na 2 O”). The deployment of a low Ru DFM monolith would significantly decrease the overall capital cost and give more potential for a large-scale direct air capture and methanation (DACM) application.

03 NATURAL GAS↗
DOE OSTI2024

Effective direct steam regeneration of bis-iminoguanidine solid sorbent used for carbon dioxide capture

A cost-effective, energy-efficient sorbent regeneration process for phase-changing guanidines used for CO 2 capture was developed based on direct-steam stripping. This approach enhances the regeneration rate, simplifies the overall CO 2 capture process, and reduces the energy cost compared to conventional conductive thermal regeneration. A direct-steam sorbent regeneration reactor was developed, demonstrating that aqueous bis(iminoguanidines) (BIG) sorbents, e.g., methylglyoxal-bis(iminoguanidine) (MGBIG) and glyoxal-bis(iminoguanidine) (GBIG), could be efficiently regenerated with up to ~ 99 % CO 2 recovery through direct-steam stripping. Using low-temperature steam at 100 °C, a 4.5 times faster regeneration rate for GBIG carbonate sorbent (e.g., 30 min for 10 g) was demonstrated compared to conductive-heating (e.g., 135 min for 10 g) at 130 °C. Additionally, fully regenerated MGBIG converts into an aqueous MGBIG solution when the steam condenses onto the sorbent surface. Condensed steam with the guanidine can be easily recycled as an aqueous solution into the gas–liquid contactor to achieve a continuous-flow CO 2 -capture process. Molecular dynamics simulation was employed to provide a better understanding of the process. Higher heat transfer rates from steam to guanidine carbonate, compared to air heating, were attributed to the vibration resonance of water molecules within MGBIG with that of vapor molecules and the effective transfer of kinetic energy from vapor to solid. Technoeconomic analysis demonstrated that direct-steam stripping significantly decreases the CO 2 capture cost by 50 % compared to traditional conductive heating methods. Further, enhanced mass transfer facilitated by low-temperature steam and subsequent condensation effectively heats up the H 2 O-containing BIG-carbonate crystals, facilitating the desorption of CO 2 from the solid crystals, thereby leading to fast, effective, and energy-efficient sorbent regeneration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Energy-efficient carbon capture from industrial point sources via commercially available green solvent and hollow fiber membrane contactors

Solvent-based absorption systems have emerged in the carbon capture space due to their high absorption capacities, reusability, and favorable energy requirements. Using diethyl sebacate as a solvent for pre- and post-combustion carbon capture has advantages over other solvents, including high hydrophobicity, low viscosity, low vapor pressure, high CO 2 solubility, high CO 2 selectivity, and being commercially available in large quantities. Despite these advantageous properties, the use of diethyl sebacate as a solvent for post-combustion carbon capture has not been studied in detail. To examine the capability of diethyl sebacate, a scalable, energy-efficient, hollow fiber membrane (microporous polypropylene and polyvinylidene fluoride) contactor (HFMC)-based process with low-cost and high surface area is investigated. A purity of 95.3 % CO 2 with 46 % recovery in one absorption stage was achieved, with a permeate flux over one magnitude greater than using a deep eutectic solvent in the same system. Technoeconomic analysis determined a ∼ 0.8 GJ per ton of CO 2 at a processing cost of ∼$93 per ton of CO 2 . Results from this work underscore the potential for utilizing green solvents in HFMC-based separation processes for effective carbon capture and provide a pathway towards practical deployment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A simulation-based model studying monoethanolamine and aprotic heterocyclic anion ionic liquid (AHA-IL) mixtures for carbon capture

Capturing of waste CO 2 , particularly from large industrial point sources, is necessary for either permanent storage or CO 2 utilization. Amine solvents used for carbon capture have certain drawbacks, particularly the high energy required by the reboiler for solvent regeneration and degradation of the amine with absorption/regeneration cycling. These challenges may be overcome using ionic liquids (ILs) that can be tailored for operating under typical flue gas stream conditions (8–10% CO 2 , 18–20% H 2 O, 2–3% O 2 , and 67–72% N 2 ). ILs, however, oftentimes suffer from high viscosities, leading to diffusion limitations when compared to amine solvents. This work models the combinations of aprotic heterocyclic anion ILs (AHA-IL) with monoethanolamine (MEA) and studies the carbon capture effectiveness of these mixtures. Furthermore, this study found that all AHA-IL/MEA mixtures exhibited 32 % lower enthalpy of reaction (compared to MEA) and 64 % lower viscosity (compared to AHA-IL), which are desirable characteristics for CO 2 capture solvents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Life cycle assessment of co-firing biomass at coal-fired power plants with carbon capture and storage toward net-zero emissions

Co-firing biomass with carbon capture and storage (BECCS) offers a technological option to decarbonize coal-fired power plants toward net-zero emissions. This study estimates the life cycle emissions of co-firing biomass at coal-fired power plants with CCS and quantifies its variability and uncertainty. Deployment of co-firing BECCS at coal-fired power plants can significantly reduce the life cycle emissions toward the net-zero target but lower the power plant performance, which vary with numerous factors, including coal type, biomass type, co-firing level, and CO 2 capture rate. The breakeven co-firing levels required for biomass at coal-fired power plants with 90 % CO 2 capture to reach net-zero emissions fall with a range roughly from 15 % to 25 % on an energy basis, depending on coal and biomass types. Increasing the CO 2 capture rate from 90 % to 95 % can lower the breakeven co-firing levels by about 5 to 8 percentage points for the biomass resources of interest, which can lower reliance on biomass resources and facilitate large-scale deployment of co-firing BECCS in fossil-rich regions but with limited biomass resources. Furthermore, findings improve the understanding of the techno-environmental performance of co-firing BECCS and inform strategic planning decisions on net-zero emissions in the coal-fired power sector.

Breakeven co-firing level↗
DOE OSTI2020

The current status of high temperature electrochemistry-based CO 2 transport membranes and reactors for direct CO 2 capture and conversion

The concept of direct CO 2 capture and conversion has attracted significant interest from industries and academia in recent decades due to its potential to address the current grand challenge of global warming/climate change, rapid depletion of fossil fuels and realization of a future carbon neutral ecosystem. The incumbent benchmark technology for CO 2 capture is the post-combustion flue-gas “amine washing”, which is energy intensive and costly for large-scale commercial implementation. The CO 2 conversion technologies, on the other hand, are still at their infancy with many technical challenges to overcome, but primarily being explored in laboratory-scale, low-temperature, solution-based and high-temperature, solid-oxide-based electrochemical cells with renewable electricity perceived as the energy input. In this article, we provide a comprehensive overview on an emergent class of high-temperature electrochemical CO 2 transport membranes that can capture and convert CO 2 into valuable chemicals in single catalytic reactor fashion. The review starts with the chemistry and transport theory of three basic types of membranes purposely designed for different CO 2 feedstocks and downstream conversions. A range of key functional materials used in these membranes and their microstructural/electrochemical properties important to the CO 2 transport are then thoroughly discussed in conjunction with the effects of surface modifications and operating conditions. Several types of combined CO 2 capture and conversion catalytic reactors based on these membranes are also assessed with a focus on their working principles, system configurations and performance demonstrations. Finally, challenges and prospective of these electrochemical CO 2 transport membranes and their associated conversion reactors are candidly discussed for future development.

10 SYNTHETIC FUELS↗
DOE OSTI2021

Carbon dioxide capture with aqueous amino acids: Mechanistic study of amino acid regeneration by guanidine crystallization and process intensification

CO 2 capture from powerplant-generated flue gas via a phase-changing process involving absorption with aqueous amino acids (e.g., glycine or sarcosine) and bicarbonate crystallization with bis-iminoguanidines (e.g., glyoxal-bis-iminoguanidine or GBIG) is investigated in this paper. This process is of high interest due to its potential to decrease the energy penalty for CO 2 capture by significantly reducing the solvent regeneration energy typically associated with aqueous amine solvents. A critical step in the proposed CO 2 capture mechanism is the regeneration of the amino acid by removal of protons and bicarbonate ions from solution through crystallization of GBIGH 2 2+ bicarbonate salt. Here, we investigated the thermodynamics and kinetics of glycine regeneration by crystallization of GBIGH 2 2+ (HCO 3 – ) 2 (H 2 O) 2 . A theoretical model was developed and compared to experimental data to simulate and predict the glycine regeneration and determine its reaction mechanism. This combined experimental and theoretical study led to the conclusion that, while the GBIGH 2 2+ bicarbonate crystallization step provides most of the thermodynamic driving force for the glycine regeneration, the rate-limiting step is the protonation of GBIG prior to crystallization. The CO 2 loading and amino acid regeneration steps were combined into a single, intensified process using a bubble column reactor. The CO 2 loading capacity of GBIG was experimentally determined to be roughly 1.36 mol CO 2 per mol GBIG. These results provide the fundamental basis for developing an effective carbon capture technology with phase-changing amino acid/guanidine absorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Breakthrough Zn(II) Catalyst for Direct Air Capture Employing CO 2 Hydration

Direct air capture (DAC) represents a vital technology for atmospheric CO₂ remediation, but few studies have tested catalysts at dilute atmospheric CO₂ concentrations. Inspired by the carbonic anhydrase metalloenzyme, we report a catalytic DAC strategy employing robust zinc(II) enzyme mimics that enable efficient CO₂ sequestration pathways. A catalyst-mediated CO₂ hydration cycle in aqueous sorbents facilitates accelerated capture from dilute atmospheric air, thereby addressing the kinetic limitations observed in carbonate-based systems. Our developed complexes [ZnC1] and [ZnC2] enhance capture rates up to two-fold at millimolar concentrations and improve CO₂ mass transfer by 40-60% in 1 M K₂CO₃ sorbent under ambient conditions. These bench-stable, earth-abundant zinc catalysts operate effectively under dilute CO₂ concentrations, overcoming the kinetic limitations of conventional carbonate-based sorbents. As a result, mechanistic studies support a biomimetic catalytic cycle that facilitates rapid CO₂ conversion, demonstrating that catalyst-assisted DAC can enable energy-efficient, scalable carbon capture technologies.

Atmospheric chemistry↗
DOE OSTI2024

Role of Intermolecular Interactions in Deep Eutectic Solvents for CO 2 Capture: Vibrational Spectroscopy and Quantum Chemical Studies

Recent research and reviews on CO 2 capture methods, along with advancements in industry, have highlighted high costs and energy-intensive nature as the primary limitations of conventional direct air capture and storage (DACS) methods. In response to these challenges, deep eutectic solvents (DESs) have emerged as promising absorbents due to their scalability, selectivity, and lower environmental impact compared to other absorbents. However, the molecular origins of their enhanced thermal stability and selectivity for DAC applications have not been explored before. Therefore, the current study focuses on a comprehensive investigation into the molecular interactions within an alkaline DES composed of potassium hydroxide (KOH) and ethylene glycol (EG). Combining Fourier transform infrared (FT-IR) and quantum chemical calculations, the study reports structural changes and intermolecular interactions induced in EG upon addition of KOH and its implications on CO 2 capture. Experimental and computational spectroscopic studies confirm the presence of noncovalent interactions (hydrogen bonds) within both EG and the KOH-EG system and point to the aggregation of ions at higher KOH concentrations. Additionally, molecular electrostatic potential (MESP) surface analysis, natural bond orbital (NBO) analysis, quantum theory of atoms-in-molecules (QTAIM) analysis, and reduced density gradient-noncovalent interaction (RDG-NCI) plot analysis elucidate changes in polarizability, charge distribution, hydrogen bond types, noncovalent interactions, and interaction strengths, respectively. Evaluation of explicit and hybrid models assesses their effectiveness in representing intermolecular interactions. This research enhances our understanding of molecular interactions in the KOH-EG system, which are essential for both the absorption and desorption of CO 2 . The study also aids in predicting and selecting DES components, optimizing their ratios with salts, and fine-tuning the properties of similar solvents and salts for enhanced CO 2 capture efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ionic Liquid-Enhanced Interfaces to Boost Reactive C O2 Capture

The addition of ionic liquids (ILs) to a mixture containing a molecular solvent and other ionic species can induce the heterogeneous redistribution of cations and anions at the gas–liquid interface. This nonuniform redistribution of cations and anions driven by the differences in the solvophilicity of ions can improve the thermophysical and interfacial properties of such mixtures, creating a local chemical environment that is conducive to some reactions. In this work, ILs are added to a mixture of potassium hydroxide (KOH) and ethylene glycol (EG), used as a reactive absorbent and electrolyte in the migration-assisted moisture-gradient (MAMG) process for CO 2 capture. Molecular dynamics (MD) simulations are employed to probe into the effects of complex ion–ion and ion–solvent interactions and to examine the chemical composition at the gas–liquid interface. A total of 12 systems are investigated using molecular simulations to identify trends in the performance of IL additives based on the choice of cation, anion, and IL concentration. The cation effects are studied using IL additives based on 1-ethyl-3-methylimidazolium ([EMIM] + ) and 1-butyl-3-methylimidazolium ([BMIM] + ), while the impact of anions is examined using additives based on dicyanamide [DCA] − , triflate [TfO] − , bistriflimide [NTf 2 ] − , and hexafluorophosphate [PF 6 ] − anions, respectively. The influence of the IL concentration is also evaluated at molar concentrations between 1% and 4%. The simulation results indicate that the use of IL additives can affect the physical CO 2 solubility, surface tension, and the localization of CO 2 around the [OH] − ions at the gas–liquid interface. It is also evident that the choice of cations, anions, and IL concentration determines the extent to which the IL additives impact the local physicochemical properties. Physical dissolution, diffusive transport, and interaction with [OH] − are critical intermediate steps toward reactive CO 2 capture using a liquid absorbent. Hence, the improvement in one or more of these properties, aided by IL additives, is expected to improve the overall CO 2 capture performance. Experiments reaffirmed the impact of IL additives on CO 2 capture performance and the sensitivity to the choice of the cation, anion, and concentration of the IL additive.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Photoreactive Capture and Conversion of Dilute Carbon Dioxide into Synthetic Natural Gas

This study introduces a photoreactive system that integrates the capture of dilute CO 2 streams with their catalytic conversion to synthetic natural gas (CH 4 ), utilizing a Ru nanoparticle (NP)-doped TiO 2 composite loaded with linear polyethylenimine (L-PEI) and enhanced with plasmonic titanium nitride (TiN). This light-driven approach mitigates challenges that have plagued traditional thermal reactive carbon capture (RCC) methods, such as CO 2 slip and amine degradation. We demonstrate that L-PEI enables stable CO 2 capture and conversion, achieving ~70% conversion of captured CO 2 to CH 4 across multiple reaction cycles using nonflammable forming gas (~5% H 2 ) as the reductant. In contrast, branched PEI (B-PEI)-loaded composites exhibited significant catalyst deactivation after several RCC cycles. Scanning transmission electron microscopy (STEM) imaging confirms that significant sintering of the Ru NPs occur in the B-PEI sample under RCC conditions, whereas their size remains stable in more rigid L-PEI composites. Technoeconomic analysis (TEA) estimates that CH 4 production using this system could cost less than $\$$5/kg based on current electrocatalytic H 2 prices. These results represent one of the most promising demonstrations of amine-based RCC employing dilute CO 2 sources to date.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Tuning the Functionalities of Porous Liquids for Emergent Gas-Capture Properties

Type 3 Porous Liquids (PLs) are a class of materials with the potential to revolutionize gas capture, storage, and utilization. These PLs are formed by suspending sorbent nanoparticles (e.g., metal−organic frameworks) in sterically excluded solvents, creating permanent porosity for gas capture in a processable, low-viscosity phase. Herein, a computational study revealed sorbent surface functionalization strategies to enhance CO 2 sorption, and the molecular structural signatures underpinning the enhancements in gas uptake. PLs composed of a ZIF-8 surface functionalized with 3-amino-1,2,4-triazole (Atz) in glyceryl triacetate were targeted for emergent CO 2 capture, exceeding that of the unfunctionalized ZIF-8 PL. ZIF-8 was surface functionalized with Atz at various surface coverage fractions (f), and classical molecular dynamics simulations predicted an increase in CO 2 sorption capacity with increasing f, up to f = 0.75. Additionally, detailed structural analyses revealed that solvent orientational order, derived from the solvent triplet-angle distribution, can identify the gas-capture potential of a PL without requiring computationally expensive direct modeling of the CO 2 sorption. Combined with experimental validation, initial computational screening of PL compositions promises to accelerate the discovery of PL compositions for novel gas separation materials platforms.

gas capture↗