An overview of CO2 capture and utilization in energy models

Anthropogenic CO2 emissions has led to global climate change and widely contributed to global warming since its concentration has been increasing over time. It has attracted vast attention worldwide. Currently, the different CO2 capture technologies available include absorption, solid adsorption and membrane separation. Chemical absorption technology is regarded as the most mature technology and is commercially used in the industry. However, the key challenge is to find the most efficient solvent in capturing CO2. This paper reviews several types of CO2 capture technologies and the various factors influencing the CO2 absorption process, resulting in the development of a novel solvent for CO2 capture.

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Reducing CO2 emissions by making cheaper CO2 capture technologies available

10.2523/11491-ms ◽

2007 ◽

Author(s):

Theo C. Klaver

Keyword(s):

Co2 Emissions ◽

Co2 Capture

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Ideal–Gas Thermochemical Properties for Alkanolamine and Related Species Involved in Carbon Capture Applications

10.26434/chemrxiv.12743552 ◽

2020 ◽

Author(s):

Nayyereh hatefi ◽

William Smith

Keyword(s):

Heat Capacity ◽

Electronic Structure ◽

Co2 Capture ◽

Carbon Capture ◽

Ideal Gas ◽

Thermochemical Properties ◽

Temperature Range ◽

Comparison Results ◽

Electronic Structure Methods ◽

Protonated Forms

<div>Ideal{gas thermochemical properties (enthalpy, entropy, Gibbs energy, and heat capacity, Cp) of 49 alkanolamines potentially suitable for CO2 capture applications and their carbamate and protonated forms were calculated using two high{order electronic structure methods, G4 and G3B3 (or G3//B3LYP). We also calculate for comparison results from the commonly used B3LYP/aug-cc-pVTZ method. This data is useful for the construction of molecular{based thermodynamic models of CO2 capture processes involving these species. The Cp data for each species over the temperature range 200 K{1500 K is presented as functions of temperature in the form of NASA seven-term polynomial expressions, permitting the set of thermochemical properties to be calculated over this temperature range. The accuracy of the G3B3 and G4 results is estimated to be 1 kcal/mol and the B3LYP/aug-cc-pVTZ results are of nferior quality..</div>

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Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

10.26434/chemrxiv.6377330.v1 ◽

2018 ◽

Author(s):

Marti Lopez ◽

Luke Broderick ◽

John J Carey ◽

Francesc Vines ◽

Michael Nolan ◽

...

Keyword(s):

Transition Metal ◽

Co2 Capture ◽

Density Functional ◽

Deep Understanding ◽

Metal Carbides ◽

Transition Metal Carbides ◽

Adsorption Sites ◽

Surface Metal ◽

A Minor

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>

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Molecular Dynamics Using Non-Variational Polarizable Force Fields: Theory, Periodic Boundary Conditions Implementation and Application to the Bond Capacity Model

10.26434/chemrxiv.8343614.v2 ◽

2019 ◽

Author(s):

Pier Paolo Poier ◽

Louis Lagardere ◽

Jean-Philip Piquemal ◽

Frank Jensen

Keyword(s):

Boundary Conditions ◽

Periodic Boundary ◽

Force Fields ◽

Periodic Boundary Conditions ◽

Computational Effort ◽

Polarizable Force Fields ◽

Energy Models ◽

Capacity Model ◽

Energy Gradient ◽

Polarization Models

<div> <div> <div> <p>We extend the framework for polarizable force fields to include the case where the electrostatic multipoles are not determined by a variational minimization of the electrostatic energy. Such models formally require that the polarization response is calculated for all possible geometrical perturbations in order to obtain the energy gradient required for performing molecular dynamics simulations. </p><div> <div> <div> <p>By making use of a Lagrange formalism, however, this computational demanding task can be re- placed by solving a single equation similar to that for determining the electrostatic variables themselves. Using the recently proposed bond capacity model that describes molecular polarization at the charge-only level, we show that the energy gradient for non-variational energy models with periodic boundary conditions can be calculated with a computational effort similar to that for variational polarization models. The possibility of separating the equation for calculating the electrostatic variables from the energy expression depending on these variables without a large computational penalty provides flexibility in the design of new force fields. </p><div><div><div> </div> </div> </div> <p> </p><div> <div> <div> <p>variables themselves. Using the recently proposed bond capacity model that describes molecular polarization at the charge-only level, we show that the energy gradient for non-variational energy models with periodic boundary conditions can be calculated with a computational effort similar to that for variational polarization models. The possibility of separating the equation for calculating the electrostatic variables from the energy expression depending on these variables without a large computational penalty provides flexibility in the design of new force fields. </p> </div> </div> </div> </div> </div> </div> </div> </div> </div>

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