Open Access

Journal of CO2 Utilization, volume 50, pages 101576

Combined experimental and computational study to unravel the factors of the Cu/TiO2 catalyst for CO2 hydrogenation to methanol

Sachin Sharma ^{1, 2}

Arghya Narayan Banerjee ³

Bappi Paul ^{4, 5}

Mukesh Kumar Poddar ²

Takehiko Sasaki ⁶

Chanchal Samanta ⁷

Rajaram Bal ^{1, 2}

Hide authors affiliations Show authors affiliations: 7 affiliations

Academy of Scientific and Innovative Research (Acsir), Ghaziabad, 201002, India |

Light Stock Processing Division CSIR-Indian Institute of Petroleum Dehradun 248005 India |

Department of Chemical Engineering, IIT Ropar, Ropar 140001, India. |

⁴

Department of Chemistry National Institute of Technology Nagaland Dimapur, Nagaland 797103 India |

⁵

Light Stock Processing Division, CSIR-Indian Institute of Petroleum, Dehradun, 248005, India |

⁶

Department of Complexity Science and Engineering, Graduate School of Frontier Science, The University of Tokyo, Kashiwanoha, Kashiwa-shi, Chiba, 277-8561, Japan |

⁷

Bharat Petroleum Corporation Ltd., Greater Noida, Uttar Pradesh, 201306, India |

Publication type: Journal Article

Publication date: 2021-08-01

Elsevier

Journal: Journal of CO2 Utilization

Quartile SCImago

Quartile WOS

Impact factor: 7.7

ISSN: 22129820, 22129839

DOI: 10.1016/j.jcou.2021.101576

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Process Chemistry and Technology

Waste Management and Disposal

Chemical Engineering (miscellaneous)

Abstract

• High dispersion Cu supported on TiO 2 nanoparticle of size of 3.84 nm. • Small copper nanoparticles favor high selectivity of methanol. • 9.4 % CO 2 conversion with 96 % methanol selectivity at 200 °C and 30 bar pressure. • DFT calculations indicated low CO 2 activation barrier (93 kJ/mol). • Catalyst is stable for 160 h without loss in activity. The hydrogenation of CO 2 to methanol over Cu-nanoparticles supported on TiO 2 nanocrystals was studied at 30 bar pressure and 200−300 °C. 5 wt% Cu-TiO 2 catalyst was synthesized by a modified hydrothermal method (Cu-TiO 2 HT ) and by incipient wetness impregnation method (Cu-TiO 2 IMP ). TEM analysis of the Cu-TiO 2 HT catalyst revealed the formation of Cu-nanoparticles (3-5 nm), while larger Cu particle sizes were observed on the Cu-TiO 2 IMP catalyst. The Cu-TiO 2 HT catalyst showed superior catalytic activity (CO 2 conversion ∼ 9.4 %) and methanol selectivity (∼ 96 %) at 200 °C and 30 bar pressure. Low CO 2 conversions (∼6%) and high CO selectivity (∼40 %) was obtained on the Cu-TiO 2 IMP catalyst. Density functional theory (DFT) calculations indicated the CO 2 activation to methanol to proceed via a reverse water gas shift pathway with a significantly lower (93 kJ/mol) CO 2 activation barrier on the Cu-nanoparticles, relative to the larger Cu particles (127 kJ/mol). In addition, the higher selectivity towards methanol over the Cu-TiO 2 HT catalyst was attributed to the higher CO and HCO stability on the Cu nanoparticles. Time of stream (TOS) study of the Cu-TiO 2 catalysts showed no significant deactivation even after 150 h with molar feed ratio 1:3:1 (CO 2 :H 2 : N 2 ) at 200 °C.

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ACS applied materials & interfaces	ACS applied materials & interfaces, 1, 4.76% ACS applied materials & interfaces 1 publication, 4.76%
Chemistry - A European Journal	Chemistry - A European Journal, 1, 4.76% Chemistry - A European Journal 1 publication, 4.76%
Journal of Fuel Chemistry and Technology	Journal of Fuel Chemistry and Technology, 1, 4.76% Journal of Fuel Chemistry and Technology 1 publication, 4.76%
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ChemCatChem	ChemCatChem, 1, 4.76% ChemCatChem 1 publication, 4.76%
Wiley Interdisciplinary Reviews: Computational Molecular Science	Wiley Interdisciplinary Reviews: Computational Molecular Science, 1, 4.76% Wiley Interdisciplinary Reviews: Computational Molecular Science 1 publication, 4.76%
ACS Sustainable Chemistry and Engineering	ACS Sustainable Chemistry and Engineering, 1, 4.76% ACS Sustainable Chemistry and Engineering 1 publication, 4.76%
Russian Chemical Reviews	Russian Chemical Reviews, 1, 4.76% Russian Chemical Reviews 1 publication, 4.76%
Molecular Catalysis	Molecular Catalysis, 1, 4.76% Molecular Catalysis 1 publication, 4.76%
Ceramics International	Ceramics International, 1, 4.76% Ceramics International 1 publication, 4.76%
Chemical Engineering Research and Design	Chemical Engineering Research and Design, 1, 4.76% Chemical Engineering Research and Design 1 publication, 4.76%
Chemical Engineering Science	Chemical Engineering Science, 1, 4.76% Chemical Engineering Science 1 publication, 4.76%
Chemical Engineering Journal	Chemical Engineering Journal, 1, 4.76% Chemical Engineering Journal 1 publication, 4.76%
AICHE Journal	AICHE Journal, 1, 4.76% AICHE Journal 1 publication, 4.76%
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Citations by publishers

	2 4 6 8 10 12 14
Elsevier	Elsevier, 13, 61.9% Elsevier 13 publications, 61.9%
Wiley	Wiley, 4, 19.05% Wiley 4 publications, 19.05%
American Chemical Society (ACS)	American Chemical Society (ACS), 3, 14.29% American Chemical Society (ACS) 3 publications, 14.29%
Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii	Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii, 1, 4.76% Autonomous Non-profit Organization Editorial Board of the journal Uspekhi Khimii 1 publication, 4.76%
	2 4 6 8 10 12 14

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Sharma S. et al. Combined experimental and computational study to unravel the factors of the Cu/TiO2 catalyst for CO2 hydrogenation to methanol // Journal of CO2 Utilization. 2021. Vol. 50. p. 101576.

GOST all authors (up to 50) Copy

Sharma S., Banerjee A. N., Paul B., Poddar M. K., Sasaki T., Samanta C., Bal R. Combined experimental and computational study to unravel the factors of the Cu/TiO2 catalyst for CO2 hydrogenation to methanol // Journal of CO2 Utilization. 2021. Vol. 50. p. 101576.

RIS |

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RIS Copy

TY - JOUR

DO - 10.1016/j.jcou.2021.101576

UR - https://doi.org/10.1016/j.jcou.2021.101576

TI - Combined experimental and computational study to unravel the factors of the Cu/TiO2 catalyst for CO2 hydrogenation to methanol

T2 - Journal of CO2 Utilization

AU - Sharma, Sachin

AU - Banerjee, Arghya Narayan

AU - Paul, Bappi

AU - Poddar, Mukesh Kumar

AU - Sasaki, Takehiko

AU - Samanta, Chanchal

AU - Bal, Rajaram

PY - 2021

DA - 2021/08/01 00:00:00

PB - Elsevier

SP - 101576

VL - 50

SN - 2212-9820

SN - 2212-9839

ER -

BibTex

Cite this

BibTex Copy

@article{2021_Sharma,

author = {Sachin Sharma and Arghya Narayan Banerjee and Bappi Paul and Mukesh Kumar Poddar and Takehiko Sasaki and Chanchal Samanta and Rajaram Bal},

title = {Combined experimental and computational study to unravel the factors of the Cu/TiO2 catalyst for CO2 hydrogenation to methanol},

journal = {Journal of CO2 Utilization},

year = {2021},

volume = {50},

publisher = {Elsevier},

month = {aug},

url = {https://doi.org/10.1016/j.jcou.2021.101576},

pages = {101576},

doi = {10.1016/j.jcou.2021.101576}

}

Found error?

Publisher

Elsevier

Journal

Journal of CO2 Utilization

Quartile SCImago

Quartile WOS

Impact factor

7.7

ISSN

22129820 (Print)
22129839 (Electronic)