An ab initio free energy study of the reaction mechanism and rate-limiting steps of CO2 capture by aqueous glycine

Ma, Xinyou; Bryantsev, Vyacheslav S.; Roy, Santanu

doi:10.1016/j.xcrp.2023.101642

Title: An ab initio free energy study of the reaction mechanism and rate-limiting steps of CO₂ capture by aqueous glycine

Journal Article · 19 October 2023 · Cell Reports Physical Science

DOI: https://doi.org/10.1016/j.xcrp.2023.101642 · OSTI ID:2224196

^[1];

^[1]

Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Aqueous amino acids are promising absorbents for direct air capture (DAC) of CO₂. Herein, we investigate the possibility of kinetic control of CO₂ absorption with aqueous anionic glycine (GLY^-) by employing extensive ab initio molecular dynamics simulations, free energy analysis, and reaction rate theory. We find that first GLY^- binds to CO₂ by overcoming a barrier (7.4 kcal/mol) to form a zwitterion intermediate, which then releases a proton by overcoming a similar barrier. Despite the similarity in the barrier, zwitterion formation appears to be the rate-limiting step because it is two orders of magnitude slower (microseconds) than the proton release step. This is predominantly due to stronger nonequilibrium solvent effects for the former that cause many barrier-recrossing events and effectively slow down the reaction rate. Such a detailed fundamental understanding of the amino acid-based CO₂-absorption mechanism and rates is key to improving the kinetic efficiency of DAC technology.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Compute and Data Environment for Science (CADES); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 2224196

Journal Information:: Cell Reports Physical Science, Journal Name: Cell Reports Physical Science Journal Issue: 11 Vol. 4; ISSN 2666-3864

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (108)

Divide-and-Conquer Density-Functional Tight-Binding Molecular Dynamics Study on the Formation of Carbamate Ions during CO₂Chemical Absorption in Aqueous Amine Solution Sakti, Aditya Wibawa; Nishimura, Yoshifumi; Sato, Hiroshi Bulletin of the Chemical Society of Japan, Vol. 90, Issue 11 https://doi.org/10.1246/bcsj.20170142	journal	November 2017
An Investigation of Some Sterically Hindered Amines as Potential Carbon Dioxide Scrubbing Compounds Hook, Robert J. Industrial & Engineering Chemistry Research, Vol. 36, Issue 5 https://doi.org/10.1021/ie9605589	journal	May 1997
Carbon dioxide capture in 2,2′-iminodiethanol aqueous solution from ab initio molecular dynamics simulations Kubota, Yoshiyuki; Bučko, Tomáš The Journal of Chemical Physics, Vol. 149, Issue 22 https://doi.org/10.1063/1.5025016	journal	December 2018
Stability of a Monoethanolamine-CO₂ Zwitterion at the Vapor/Liquid Water Interface: Implications for Low Partial Pressure Carbon Capture Technologies Sinopoli, Alessandro; Abotaleb, Ahmed; Pietrucci, Fabio The Journal of Physical Chemistry B, Vol. 125, Issue 18 https://doi.org/10.1021/acs.jpcb.1c01661	journal	April 2021
Reaction Mechanism of CO2 with Choline-Amino Acid Ionic Liquids: A Computational Study Ramondo, Fabio; Di Muzio, Simone Entropy, Vol. 24, Issue 11 https://doi.org/10.3390/e24111572	journal	October 2022
Unrealistic energy and materials requirement for direct air capture in deep mitigation pathways Chatterjee, Sudipta; Huang, Kuo-Wei Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17203-7	journal	July 2020
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenarios Pietrucci, Fabio; Saitta, Antonino Marco Proceedings of the National Academy of Sciences, Vol. 112, Issue 49 https://doi.org/10.1073/pnas.1512486112	journal	November 2015
CO ₂ Absorption in Aqueous Solutions of Alkanolamines: Mechanistic Insight from Quantum Chemical Calculations Arstad, Bjørnar; Blom, Richard; Swang, Ole The Journal of Physical Chemistry A, Vol. 111, Issue 7 https://doi.org/10.1021/jp065301v	journal	February 2007
Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction Pluhařová, Eva; Baer, Marcel D.; Schenter, Gregory K. The Journal of Physical Chemistry B, Vol. 120, Issue 8 https://doi.org/10.1021/acs.jpcb.5b09344	journal	November 2015
Techno-Economic Assessment for CO2 Capture From Air Using a Conventional Liquid-Based Absorption Process Kiani, Ali; Jiang, Kaiqi; Feron, Paul Frontiers in Energy Research, Vol. 8 https://doi.org/10.3389/fenrg.2020.00092	journal	May 2020
Kinetics of CO ₂ Absorption into Aqueous Basic Amino Acid Salt: Potassium Salt of Lysine Solution Shen, Shufeng; Yang, Ya-nan; Bian, Yangyang Environmental Science & Technology, Vol. 50, Issue 4 https://doi.org/10.1021/acs.est.5b04515	journal	January 2016
Emergency deployment of direct air capture as a response to the climate crisis Hanna, Ryan; Abdulla, Ahmed; Xu, Yangyang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20437-0	journal	January 2021
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
Simplified and improved string method for computing the minimum energy paths in barrier-crossing events E., Weinan; Ren, Weiqing; Vanden-Eijnden, Eric The Journal of Chemical Physics, Vol. 126, Issue 16 https://doi.org/10.1063/1.2720838	journal	April 2007
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
A Unified Approach to CO ₂ –Amine Reaction Mechanisms Said, Ridha Ben; Kolle, Joel Motaka; Essalah, Khaled ACS Omega, Vol. 5, Issue 40 https://doi.org/10.1021/acsomega.0c03727	journal	October 2020
The Curious Case of the Hydrated Proton Knight, Chris; Voth, Gregory A. Accounts of Chemical Research, Vol. 45, Issue 1 https://doi.org/10.1021/ar200140h	journal	August 2011
A kinetic study of CO2 capture with potassium carbonate solutions promoted with various amino acids: Glycine, sarcosine and proline Thee, Hendy; Nicholas, Nathan Johann; Smith, Kathryn H. International Journal of Greenhouse Gas Control, Vol. 20 https://doi.org/10.1016/j.ijggc.2013.10.027	journal	January 2014
Air as the renewable carbon source of the future: an overview of CO2 capture from the atmosphere Goeppert, Alain; Czaun, Miklos; Surya Prakash, G. K. Energy & Environmental Science, Vol. 5, Issue 7 https://doi.org/10.1039/c2ee21586a	journal	January 2012
Kinetics of CO ₂ Absorption in Aqueous Sodium Glycinate Solutions Lee, Seungmoon; Song, Ho-Jun; Maken, Sanjeev Industrial & Engineering Chemistry Research, Vol. 46, Issue 5 https://doi.org/10.1021/ie061270e	journal	January 2007
Amino Acids as Carbon Capture Solvents: Chemical Kinetics and Mechanism of the Glycine + CO ₂ Reaction Guo, Dongfang; Thee, Hendy; Tan, Chun Y. Energy & Fuels, Vol. 27, Issue 7 https://doi.org/10.1021/ef400413r	journal	June 2013
CO ₂ Capture from Dilute Gases as a Component of Modern Global Carbon Management Jones, Christopher W. Annual Review of Chemical and Biomolecular Engineering, Vol. 2, Issue 1 https://doi.org/10.1146/annurev-chembioeng-061010-114252	journal	July 2011
Potassium sarcosinate promoted aqueous ammonia solution for post‐combustion capture of CO₂ Yang, Nan; Xu, Dong Yao; Yu, Hai Greenhouse Gases: Science and Technology, Vol. 4, Issue 4 https://doi.org/10.1002/ghg.1426	journal	May 2014
DFT Modeling of CO ₂ Interaction with Various Aqueous Amine Structures Davran-Candan, Tugba The Journal of Physical Chemistry A, Vol. 118, Issue 25 https://doi.org/10.1021/jp503929g	journal	June 2014
A review of direct air capture (DAC): scaling up commercial technologies and innovating for the future McQueen, Noah; Gomes, Katherine Vaz; McCormick, Colin Progress in Energy, Vol. 3, Issue 3 https://doi.org/10.1088/2516-1083/abf1ce	journal	April 2021
Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture Harb, Walid; Ingrosso, Francesca; Ruiz-López, Manuel F. Theoretical Chemistry Accounts, Vol. 138, Issue 7 https://doi.org/10.1007/s00214-019-2472-8	journal	June 2019
An efficient orbital transformation method for electronic structure calculations VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 118, Issue 10 https://doi.org/10.1063/1.1543154	journal	March 2003
Understanding Carbamate Formation Reaction Thermochemistry of Amino Acids as Solvents for Postcombustion CO₂ Capture Gupta, Mayuri; Svendsen, Hallvard F. The Journal of Physical Chemistry B, Vol. 123, Issue 40 https://doi.org/10.1021/acs.jpcb.9b06447	journal	September 2019
The Fate of a Zwitterion in Water from ab Initio Molecular Dynamics: Monoethanolamine (MEA)-CO ₂ Guido, Ciro A.; Pietrucci, Fabio; Gallet, Grégoire A. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct301071b	journal	December 2012
Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides ^† Kaminski, George A.; Friesner, Richard A.; Tirado-Rives, Julian The Journal of Physical Chemistry B, Vol. 105, Issue 28 https://doi.org/10.1021/jp003919d	journal	July 2001
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
Reaction kinetics of carbon dioxide with aqueous solutions of l -Arginine, Glycine & Sarcosine using the stopped flow technique Mahmud, Nafis; Benamor, Abdelbaki; Nasser, Mustafa S. International Journal of Greenhouse Gas Control, Vol. 63 https://doi.org/10.1016/j.ijggc.2017.05.012	journal	August 2017
Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF₄ Molten Salt Chahal, Rajni; Roy, Santanu; Brehm, Martin JACS Au, Vol. 2, Issue 12 https://doi.org/10.1021/jacsau.2c00526	journal	December 2022
Kinetic study of the reaction between carbon dioxide and primary amines Penny, David E.; Ritter, Terence J. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 79, Issue 9 https://doi.org/10.1039/f19837902103	journal	January 1983
Direct Air Capture of CO₂ Using Solvents Custelcean, Radu Annual Review of Chemical and Biomolecular Engineering, Vol. 13, Issue 1 https://doi.org/10.1146/annurev-chembioeng-092120-023936	journal	June 2022
Effects of vibrational and rotational energies on the lifetime of the pre-reaction complex for the F−+ CH3I SN2 reaction Ma, Xinyou; Tan, Xiaojun; Hase, William L. International Journal of Mass Spectrometry, Vol. 429 https://doi.org/10.1016/j.ijms.2017.07.011	journal	June 2018
Direct Chemical Dynamics Simulations Pratihar, Subha; Ma, Xinyou; Homayoon, Zahra Journal of the American Chemical Society, Vol. 139, Issue 10 https://doi.org/10.1021/jacs.6b12017	journal	February 2017
Advanced Theory and Simulation to Guide the Development of CO₂ Capture Solvents Kollias, Loukas; Zhang, Difan; Allec, Sarah I. ACS Omega, Vol. 7, Issue 15 https://doi.org/10.1021/acsomega.1c07398	journal	April 2022
Kinetics of carbamate formation and breakdown Caplow, Michael. Journal of the American Chemical Society, Vol. 90, Issue 24 https://doi.org/10.1021/ja01026a041	journal	November 1968
Kinetics and mechanism of the reaction between carbon dioxide and amines in aqueous solution Crooks, John E.; Donnellan, J. Paul Journal of the Chemical Society, Perkin Transactions 2, Issue 4 https://doi.org/10.1039/p29890000331	journal	January 1989
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers Abraham, Mark James; Murtola, Teemu; Schulz, Roland SoftwareX, Vol. 1-2 https://doi.org/10.1016/j.softx.2015.06.001	journal	September 2015
E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials Batzner, Simon; Musaelian, Albert; Sun, Lixin Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-29939-5	journal	May 2022
Nuclear Magnetic Resonance Studies of CO ₂ Absorption and Desorption in Aqueous Sodium Salt of Alanine Wang, Xianfeng; Akhmedov, Novruz G.; Duan, Yuhua Energy & Fuels, Vol. 29, Issue 6 https://doi.org/10.1021/acs.energyfuels.5b00535	journal	June 2015
Innovative cycling reaction mechanisms of CO2 absorption in amino acid salt solvents Bao, Zhenghong; Li, Qingyang; Akhmedov, Novruz G. Chemical Engineering Journal Advances, Vol. 10 https://doi.org/10.1016/j.ceja.2022.100250	journal	May 2022
Kinetics of Carbon Dioxide Removal by Aqueous Alkaline Amino Acid Salts Vaidya, Prakash D.; Konduru, Prashanti; Vaidyanathan, Mukanth Industrial & Engineering Chemistry Research, Vol. 49, Issue 21 https://doi.org/10.1021/ie100224f	journal	November 2010
Direct Air Capture of CO ₂ with Aqueous Amino Acids and Solid Bis-iminoguanidines (BIGs) Custelcean, Radu; Williams, Neil J.; Garrabrant, Kathleen A. Industrial & Engineering Chemistry Research, Vol. 58, Issue 51 https://doi.org/10.1021/acs.iecr.9b04800	journal	November 2019
Activity-based Kinetics of the Reaction of Carbon Dioxide with Aqueous Amine Systems. Case Studies: MAPA and MEA Monteiro, J. G. M. -S.; Pinto, D. D. D.; Luo, X. Energy Procedia, Vol. 37 https://doi.org/10.1016/j.egypro.2013.06.069	journal	January 2013
Efficient Reconstruction of Complex Free Energy Landscapes by Multiple Walkers Metadynamics ^† Raiteri, Paolo; Laio, Alessandro; Gervasio, Francesco Luigi The Journal of Physical Chemistry B, Vol. 110, Issue 8 https://doi.org/10.1021/jp054359r	journal	March 2006
Efficient Sampling of High-Dimensional Free-Energy Landscapes with Parallel Bias Metadynamics Pfaendtner, Jim; Bonomi, Massimiliano Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00846	journal	October 2015
Kinetic study of CO2 with various amino acid salts in aqueous solution Holst, J. van; Versteeg, G. F.; Brilman, D. W. F. Chemical Engineering Science, Vol. 64, Issue 1 https://doi.org/10.1016/j.ces.2008.09.015	journal	January 2009
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
Mechanisms of CO ₂ Capture into Monoethanolamine Solution with Different CO ₂ Loading during the Absorption/Desorption Processes Lv, Bihong; Guo, Bingsong; Zhou, Zuoming Environmental Science & Technology, Vol. 49, Issue 17 https://doi.org/10.1021/acs.est.5b02356	journal	August 2015
Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics study Hwang, Gyeong S.; Stowe, Haley M.; Paek, Eunsu Physical Chemistry Chemical Physics, Vol. 17, Issue 2 https://doi.org/10.1039/C4CP04518A	journal	January 2015
First-principles assessment of CO₂ capture mechanisms in aqueous piperazine solution Stowe, Haley M.; Paek, Eunsu; Hwang, Gyeong S. Physical Chemistry Chemical Physics, Vol. 18, Issue 36 https://doi.org/10.1039/C6CP03584A	journal	January 2016
Tuning CO₂ Capture at the Gas/Amine Solution Interface by Changing the Solvent Polarity Gladich, Ivan; Abotaleb, Ahmed; Sinopoli, Alessandro The Journal of Physical Chemistry B, Vol. 124, Issue 45 https://doi.org/10.1021/acs.jpcb.0c06340	journal	November 2020
Carbon dioxide capture by solvent absorption using amino acids: A review Hu, Guoping; Smith, Kathryn H.; Wu, Yue Chinese Journal of Chemical Engineering, Vol. 26, Issue 11 https://doi.org/10.1016/j.cjche.2018.08.003	journal	November 2018
The effect of CO ₂ loading on alkanolamine absorbents in aqueous solutions Melnikov, Sergey M.; Stein, Matthias Physical Chemistry Chemical Physics, Vol. 21, Issue 33 https://doi.org/10.1039/C9CP03976G	journal	January 2019
Ab Initio Study of the Reaction of Carbamate Formation from CO ₂ and Alkanolamines da Silva, Eirik F.; Svendsen, Hallvard F. Industrial & Engineering Chemistry Research, Vol. 43, Issue 13 https://doi.org/10.1021/ie030619k	journal	June 2004
Capture and Release of CO ₂ in Monoethanolamine Aqueous Solutions: New Insights from First-Principles Reaction Dynamics Ma, Changru; Pietrucci, Fabio; Andreoni, Wanda Journal of Chemical Theory and Computation, Vol. 11, Issue 7 https://doi.org/10.1021/acs.jctc.5b00379	journal	June 2015
Carbon dioxide absorption characteristics of aqueous amino acid salt solutions Song, Ho-Jun; Park, Sangwon; Kim, Hyuntae International Journal of Greenhouse Gas Control, Vol. 11 https://doi.org/10.1016/j.ijggc.2012.07.019	journal	November 2012
Kinetics of the reaction of CO2 with aqueous potassium salt of taurine and glycine Kumar, P. S.; Hogendoorn, J. A.; Versteeg, G. F. AIChE Journal, Vol. 49, Issue 1 https://doi.org/10.1002/aic.690490118	journal	January 2003
Evaluating the Efficacy of Amino Acids as CO ₂ Capturing Agents: A First Principles Investigation Hussain, M. Althaf; Soujanya, Yarasi; Sastry, G. Narahari Environmental Science & Technology, Vol. 45, Issue 19 https://doi.org/10.1021/es2019725	journal	October 2011
Advanced Amino Acid-Based Technologies for CO ₂ Capture: A Review Sang Sefidi, Vida; Luis, Patricia Industrial & Engineering Chemistry Research, Vol. 58, Issue 44 https://doi.org/10.1021/acs.iecr.9b01793	journal	October 2019
Equimolar CO ₂ Capture by N-Substituted Amino Acid Salts and Subsequent Conversion Liu, An-Hua; Ma, Ran; Song, Chan Angewandte Chemie International Edition, Vol. 51, Issue 45 https://doi.org/10.1002/anie.201205362	journal	October 2012
PLUMED: A portable plugin for free-energy calculations with molecular dynamics Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni Computer Physics Communications, Vol. 180, Issue 10 https://doi.org/10.1016/j.cpc.2009.05.011	journal	October 2009
The reaction of CO2 with ethanolamines Danckwerts, P. V. Chemical Engineering Science, Vol. 34, Issue 4 https://doi.org/10.1016/0009-2509(79)85087-3	journal	January 1979
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro The Journal of Chemical Physics, Vol. 152, Issue 19 https://doi.org/10.1063/5.0007045	journal	May 2020
Direct Capture of CO₂ from Ambient Air Sanz-Pérez, Eloy S.; Murdock, Christopher R.; Didas, Stephanie A. Chemical Reviews, Vol. 116, Issue 19, p. 11840-11876 https://doi.org/10.1021/acs.chemrev.6b00173	journal	August 2016
Revisiting film theory to consider approaches for enhanced solvent-process design for carbon capture Wilcox, Jennifer; Rochana, Panithita; Kirchofer, Abby Energy & Environmental Science, Vol. 7, Issue 5 https://doi.org/10.1039/c4ee00001c	journal	January 2014
A study on the reaction between CO2 and alkanolamines in aqueous solutions Blauwhoff, P. M. M.; Versteeg, G. F.; Van Swaaij, W. P. M. Chemical Engineering Science, Vol. 39, Issue 2 https://doi.org/10.1016/0009-2509(84)80021-4	journal	January 1984
Reaction Mechanism of Monoethanolamine with CO ₂ in Aqueous Solution from Molecular Modeling Xie, Hong-Bin; Zhou, Yanzi; Zhang, Yingkai The Journal of Physical Chemistry A, Vol. 114, Issue 43 https://doi.org/10.1021/jp107516k	journal	November 2010
Kinetics and mechanism of decarboxylation of N-arylcarbamates. Evidence for kinetically important zwitterionic carbamic acid species of short lifetime Johnson, S. L.; Morrison, Diana L. Journal of the American Chemical Society, Vol. 94, Issue 4 https://doi.org/10.1021/ja00759a045	journal	February 1972
Semicontinuum Solvation Modeling Improves Predictions of Carbamate Stability in the CO ₂ + Aqueous Amine Reaction Sumon, Kazi Z.; Bains, Chatin H.; Markewich, Daniel J. The Journal of Physical Chemistry B, Vol. 119, Issue 37 https://doi.org/10.1021/acs.jpcb.5b06076	journal	September 2015
Comment on “Generalized Gradient Approximation Made Simple” Zhang, Yingkai; Yang, Weitao Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.890	journal	January 1998
Characterization of potassium glycinate for carbon dioxide absorption purposes Portugal, A. F.; Derks, P. W. J.; Versteeg, G. F. Chemical Engineering Science, Vol. 62, Issue 23 https://doi.org/10.1016/j.ces.2007.07.068	journal	December 2007
From A to B in free energy space Branduardi, Davide; Gervasio, Francesco Luigi; Parrinello, Michele The Journal of Chemical Physics, Vol. 126, Issue 5 https://doi.org/10.1063/1.2432340	journal	February 2007
Dynamics of ion pair interconversion in a polar solvent Ciccotti, Giovanni; Ferrario, Mauro; Hynes, James T. The Journal of Chemical Physics, Vol. 93, Issue 10 https://doi.org/10.1063/1.459437	journal	November 1990
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Comparison of Solvation Effects on CO ₂ Capture with Aqueous Amine Solutions and Amine-Functionalized Ionic Liquids Yamada, Hidetaka The Journal of Physical Chemistry B, Vol. 120, Issue 40 https://doi.org/10.1021/acs.jpcb.6b07860	journal	September 2016
Carbon Dioxide Capture by Amino Acids through an Arginine–Arginine Carbamate Ion Pair Cheng, Chi-yuan; Shen, Hongwei; Shen, Nan-Nan Industrial & Engineering Chemistry Research, Vol. 60, Issue 48 https://doi.org/10.1021/acs.iecr.1c03282	journal	November 2021
Assessment of dispersion‐improved exchange‐correlation functionals for the simulation of CO₂ binding by alcoholamines Li, Hsueh‐Chien; Chai, Jeng‐Da; Tsai, Ming‐Kang International Journal of Quantum Chemistry, Vol. 114, Issue 12 https://doi.org/10.1002/qua.24670	journal	March 2014
Kinetics of CO ₂ Absorption in Aqueous Sarcosine Salt Solutions: Influence of Concentration, Temperature, and CO ₂ Loading Simons, Katja; Brilman, Wim (D. W. F.); Mengers, Harro Industrial & Engineering Chemistry Research, Vol. 49, Issue 20 https://doi.org/10.1021/ie100241y	journal	October 2010
A fourth-generation high-dimensional neural network potential with accurate electrostatics including non-local charge transfer Ko, Tsz Wai; Finkler, Jonas A.; Goedecker, Stefan Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20427-2	journal	January 2021
On the CO ₂ Capture in Water-Free Monoethanolamine Solution: An ab Initio Molecular Dynamics Study Han, Bo; Sun, Yubao; Fan, Maohong The Journal of Physical Chemistry B, Vol. 117, Issue 19 https://doi.org/10.1021/jp4022932	journal	May 2013
Negative emissions—Part 2: Costs, potentials and side effects Fuss, Sabine; Lamb, William F.; Callaghan, Max W. Environmental Research Letters, Vol. 13, Issue 6 https://doi.org/10.1088/1748-9326/aabf9f	journal	May 2018
A hybrid Gaussian and plane wave density functional scheme Lippert, Gerald; Hutter, JuRG; Parrinello, Michele Molecular Physics, Vol. 92, Issue 3 https://doi.org/10.1080/00268979709482119	journal	October 1997
Why Capture CO2 from the Atmosphere? Keith, D. W. Science, Vol. 325, Issue 5948 https://doi.org/10.1126/science.1175680	journal	September 2009
Computational Modeling and Simulation of CO ₂ Capture by Aqueous Amines Yang, Xin; Rees, Robert J.; Conway, William Chemical Reviews, Vol. 117, Issue 14 https://doi.org/10.1021/acs.chemrev.6b00662	journal	May 2017
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Slicing the pie: how big could carbon dioxide removal be?: Slicing the pie Psarras, Peter; Krutka, Holly; Fajardy, Mathilde Wiley Interdisciplinary Reviews: Energy and Environment, Vol. 6, Issue 5 https://doi.org/10.1002/wene.253	journal	July 2017
CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes Onofri, Stefano; Bodo, Enrico The Journal of Physical Chemistry B, Vol. 125, Issue 21 https://doi.org/10.1021/acs.jpcb.1c02945	journal	May 2021
Site-Specific Interactions in CO₂ Capture by Lysinate Anion and Role of Water Using Density Functional Theory Prakash, Prabhat; Venkatnathan, Arun The Journal of Physical Chemistry C, Vol. 122, Issue 24 https://doi.org/10.1021/acs.jpcc.8b03882	journal	June 2018
Water Enhancement in CO ₂ Capture by Amines: An Insight into CO ₂ –H ₂ O Interactions on Amine Films and Sorbents Yu, Jie; Zhai, Yuxin; Chuang, Steven S. C. Industrial & Engineering Chemistry Research, Vol. 57, Issue 11 https://doi.org/10.1021/acs.iecr.7b05114	journal	March 2018
Direct air capture of CO2 via aqueous-phase absorption and crystalline-phase release using concentrated solar power Brethomé, Flavien M.; Williams, Neil J.; Seipp, Charles A. Nature Energy, Vol. 3, Issue 7 https://doi.org/10.1038/s41560-018-0150-z	journal	May 2018
Kinetics of the Reversible Reaction of CO ₂ (aq) and HCO ₃ ^– with Sarcosine Salt in Aqueous Solution Xiang, Qunyang; Fang, Mengxiang; Yu, Hai The Journal of Physical Chemistry A, Vol. 116, Issue 42 https://doi.org/10.1021/jp305715q	journal	October 2012
Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation Roy, Santanu; Baer, Marcel D.; Mundy, Christopher J. The Journal of Physical Chemistry C, Vol. 120, Issue 14 https://doi.org/10.1021/acs.jpcc.6b00443	journal	March 2016
Temperature Dependent Enthalpy of CO2 Absorption for Amines and Amino Acids from Theoretical Calculations at Infinite Dilution. Gupta, Mayuri; Svendsen, Hallvard F. Energy Procedia, Vol. 63 https://doi.org/10.1016/j.egypro.2014.11.119	journal	January 2014
Facile Carbamic Acid Intermediate Formation in Aqueous Monoethanolamine and Its Vital Role in CO₂ Capture Processes Yoon, Bohak; Hwang, Gyeong S. Industrial & Engineering Chemistry Research, Vol. 61, Issue 12 https://doi.org/10.1021/acs.iecr.1c04987	journal	March 2022
State-of-the-art of CO ₂ capture with amino acid salt solutions Ramezani, Rouzbeh; Mazinani, Saeed; Di Felice, Renzo Reviews in Chemical Engineering, Vol. 0, Issue 0 https://doi.org/10.1515/revce-2020-0012	journal	August 2020
Carbon dioxide capture in 2-aminoethanol aqueous solution from ab initio molecular dynamics simulations Kubota, Yoshiyuki; Ohnuma, Toshiharu; Bučko, Tomáš The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4977093	journal	March 2017
In Situ Nuclear Magnetic Resonance Mechanistic Studies of Carbon Dioxide Reactions with Liquid Amines in Aqueous Systems: New Insights on Carbon Capture Reaction Pathways Kortunov, Pavel V.; Siskin, Michael; Baugh, Lisa Saunders Energy & Fuels, Vol. 29, Issue 9 https://doi.org/10.1021/acs.energyfuels.5b00850	journal	July 2015
Generalized transition state theory in terms of the potential of mean force Schenter, Gregory K.; Garrett, Bruce C.; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 119, Issue 12 https://doi.org/10.1063/1.1597477	journal	September 2003
Kinetics of the reversible reaction of CO_2(aq) with taurate in aqueous solution Yu, Hai; Yang, Nan; Maeder, Marcel Greenhouse Gases: Science and Technology, Vol. 8, Issue 4 https://doi.org/10.1002/ghg.1771	journal	April 2018
The Transition States for CO₂ Capture by Substituted Ethanolamines Gangarapu, Satesh; Marcelis, Antonius T. M.; Alhamed, Yahia A. ChemPhysChem, Vol. 16, Issue 14 https://doi.org/10.1002/cphc.201500511	journal	August 2015
The Nose–Hoover thermostat Evans, D. J.; Holian, B. L. The Journal of Chemical Physics, Vol. 83, Issue 8 https://doi.org/10.1063/1.449071	journal	October 1985
Molecular Dynamics Simulations of Proposed Intermediates in the CO ₂ + Aqueous Amine Reaction Sumon, Kazi Z.; Henni, Amr; East, Allan L. L. The Journal of Physical Chemistry Letters, Vol. 5, Issue 7 https://doi.org/10.1021/jz500237v	journal	March 2014
Chemical Dynamics Simulations of Benzene Dimer Dissociation Ma, Xinyou; Paul, Amit K.; Hase, William L. The Journal of Physical Chemistry A, Vol. 119, Issue 25 https://doi.org/10.1021/acs.jpca.5b03897	journal	June 2015

Similar Records

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

Journal Article · 2021 · Separation and Purification Technology · OSTI ID:1784136

Kasturi, Abishek; Gabitto, Jorge; Tsouris, Costas; +1 more

Unraveling the Role of Glycine in K₂CO₃ Solvent for CO₂ Removal

Journal Article · 2022 · Industrial and Engineering Chemistry Research · OSTI ID:1882701

Li, Qingyang; Bao, Zhenghong; Akhmedov, Novruz G.; +6 more

COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES

Journal Article · 2012 · Astrophysical Journal · OSTI ID:22039316

Rimola, Albert; Sodupe, Mariona; Ugliengo, Piero

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
direct air capture
CO2
AIMD
enhanced sampling
transition state theory
reaction kinetics

Title: An ab initio free energy study of the reaction mechanism and rate-limiting steps of CO2 capture by aqueous glycine

Citation Formats

References (108)

Similar Records

Related Subjects

Title: An ab initio free energy study of the reaction mechanism and rate-limiting steps of CO₂ capture by aqueous glycine