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Theoretical Approaches to CO2 Transformations

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Carbon Dioxide Utilization to Sustainable Energy and Fuels

Part of the book series: Advances in Science, Technology & Innovation ((ASTI))

Abstract

Nowadays, the issue of CO2 conversion becomes an urgent necessity for human civilization, which any ignorant will be caused irreparable damage to the future of human life. Thus, all researchers in the CO2 utilization field have been employed their facilities to overcome the CO2 issue. In the past decade, computational chemical modeling was mainly used to describe the observed results of a carried out reaction. Nowadays, regarding the rapid evolution of computational software and hardware, computational chemical sciences have been converted to powerful tools in the description of the obtained results, studying the mechanism of a reaction and designing the novel structures. The use of computational techniques in the investigation of CO2 transformation to value-added chemicals affords brilliant results that attract remarkable attention among scientists. Among various theoretical techniques, density functional theory (DFT) modeling is a powerful and efficient approach to explore the mechanisms of CO2 conversion and investigate novel catalysts for more efficient CO2 transformation. DFT-based approaches are valuable strategies to overcome the disadvantages of trial-and-error experimental processes such as tedious and time-/labor-consuming repetitions. In this chapter, a comprehensive discussion by the DFT calculations is represented about the investigation of the mechanism of the catalytic CO2 transformation into value-added materials such as CO, CH4, CH3OH, HCOOH, and heterocyclic compounds in the presence of heterogeneous, homogeneous, organo-based, and photo- and electro-catalysts. Moreover, the DFT-based design of novel catalytic systems, challenges, and opportunities in CO2 transformations is outlined.

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Abbreviations

AFIL:

Amine-functionalized ionic liquid

BDN:

1,8-Bis(diethylamino) naphthalenes

PNP(Ph):

2,6-Bis(diphenylphosphino) methylpyridine

PNP(tBu):

2,6-Bis(di-tert-butylphosphino) methylpyridine

BCP:

Bond critical point

CBM:

Conduction band minimum

DFT:

Density functional theory

DBN:

Diazabicyclo[4.3.0]non-5-ene

DBU:

1,8-Diazabicyclo[5.4.0]undec-7-ene

DNP:

Double numeric plus polarization

ECP:

Effective core potentials

ESM:

Energetic span model

EGR:

Enhanced gas recovery

EGS:

Enhanced geothermal systems

EOR:

Enhanced oil recovery

FLP:

Frustrated Lewis pair

GGA:

Generalized gradient approximation

GO:

Graphene oxide

HOMO:

High occupied molecular orbital

HER:

Hydrogen evolution reaction

HFC:

Hydrofluorocarbon

IEF:

Integral equation formalism

IEFPCM:

Integral equation formalism polarizable continuum model

IPCC:

International Panel on Climate Change

N k :

Local nucleophilicity indices

LUMO:

Low unoccupied molecular orbital

MOF:

Metal−organic framework

MESP:

Molecular electrostatic potential

MO:

Molecular orbitals

\(P_{k}^{ - }\) :

Mulliken atomic spin density

NBO:

Natural bond orbital

NHC:

N-heterocyclic carbine

NHO:

N-heterocyclic olefin

NHE:

Normal hydrogen electrode

NMR:

Nuclear magnetic resonance

PAW:

Projector-augmented wave

PBE:

Perdew−Burke−Ernzerhof

PW:

Perdew–Wang

PFC:

Perfluorocarbon

PR:

Phosphorous reagent

P-ylide:

Phosphorus ylide

PCM:

Polarizable continuum model

PED:

Potential energy diagram

TsCl:

P-Toluenesulfonyl chloride

QTAIM:

Quantum theory of atoms in molecules

RRKJ:

Rappe Rabe Kaxiras Joannopoulos

RDS:

Rate-determining step

RWGS:

Reverse water gas shift

SEM:

Scanning electron microscopy

SMD:

Solvation model based on density

SFLP:

Surface frustrated Lewis pairs

SB:

Superbase

TBAB:

Tetrabutylammonium bromide

THF:

Tetrahydrofuran

TMG:

1,1,3,3-Tetramethylguanidine

TDI:

TOF-determining intermediate

TDTS:

TOF-determining transition state

TEM:

Transmission electron microscopy

TBD:

1,5,7-Triazabicyclo[4.4.0]dec-5-ene

TOF:

Turnover frequency

VSEPR:

Valence shell electron pair repulsion theory

vdW:

Van der Waals

WGSR:

Water gas shift reaction

XPS:

X-ray photoelectron spectroscopy

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran

    Hossein Sabet-Sarvestani, Mohammad Izadyar, Hossein Eshghi & Nazanin Noroozi-Shad

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  1. Hossein Sabet-Sarvestani
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  2. Mohammad Izadyar
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  3. Hossein Eshghi
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  4. Nazanin Noroozi-Shad
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Correspondence to Mohammad Izadyar .

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Editors and Affiliations

  1. Department of Applied Chemistry, Faculty of Engineering and Technology, Zakir Husain College of Engineering and Technology, Aligarh Muslim University, Aligarh, India

    Inamuddin

  2. CAS Key Laboratory of Nanosystems and Hierarchical Fabrication, Beijing, China

    Rajender Boddula

  3. Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh, India

    Mohd Imran Ahamed

  4. Department of Chemistry, Faculty of Science, King Abdulaziz University, Jeddah, Saudi Arabia

    Anish Khan

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Sabet-Sarvestani, H., Izadyar, M., Eshghi, H., Noroozi-Shad, N. (2022). Theoretical Approaches to CO2 Transformations. In: Inamuddin, Boddula, R., Ahamed, M.I., Khan, A. (eds) Carbon Dioxide Utilization to Sustainable Energy and Fuels. Advances in Science, Technology & Innovation. Springer, Cham. https://doi.org/10.1007/978-3-030-72877-9_8

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