Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters

Sarma, Plaban Jyoti; Dowerah, Dikshita; Gour, Nand Kishor; Logsdail, Andrew J.; Catlow, C. Richard A.; Deka, Ramesh C.

doi:10.1039/d0cp04472e

Cited by 7 publications

(8 citation statements)

References 34 publications

(39 reference statements)

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“…Moreover, with the amount of oxygen vacancies increasing, the stability of hydride species becomes enhanced [33]. Although correlations between calculated M-H bond strengths and H 2 dissociation mechanisms of hydride formation lack, molecular orbital of M-O bonds for H 2 dissociation and major orbitals contributing to M-H bonds can provide help to understand the stability of hydride species [35].…”

Section: Introductionmentioning

confidence: 99%

Hydride species on oxide catalysts

Li¹,

Huang²

2021

J. Phys.: Condens. Matter

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Hydride species on oxide catalysts are widely involved in oxide-catalyzed reactions, and relevant fundamental understanding is important to establish reaction mechanisms and structure-performance relations of oxide catalysts. In this topical review, recent progresses on the formation and reactivity of hydride species on the surface or in the bulk of oxides are briefly summarized. Firstly, characterization techniques for hydride species are introduced. Secondly, formation of hydride species on the surface or in the bulk of various oxides and their reactivity in oxide-catalyzed hydrogenation and dehydrogenation reactions are reviewed. Finally, short summary and outlook are given.

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Section: Introductionmentioning

confidence: 99%

Hydride species on oxide catalysts

Li¹,

Huang²

2021

J. Phys.: Condens. Matter

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“…In the present paper, we have considered Ti 6 Se 8 as a model cluster catalyst and investigated its catalytic potential toward formic acid synthesis via CO 2 hydrogenation. Our calculation of the minimum energy pathway reveals that in comparison to other reported catalysts, the unligated Ti 6 Se 8 cluster is a really good catalyst for CO 2 hydrogenation with significantly low barrier heights ranging from ~0.3-0.4 eV [42][43][44] . However, what sets the Ti 6 Se 8 cluster apart from any conventional catalyst, is not the lower barriers for hydrogenation but rather the dependence of the barrier heights on the attached ligands.…”

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confidence: 68%

Converting CO2 to formic acid by tuning quantum states in metal chalcogenide clusters

Sengupta

2023

Commun Chem

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The catalytic conversion of CO2 into valuable chemicals is an effective strategy for reducing its adverse impact on the environment. In this work, the formation of formic acid via CO2 hydrogenation on bare and ligated Ti6Se8 clusters is investigated with gradient-corrected density functional theory. It is shown that attaching suitable ligands (i.e., PMe3, CO) to a metal-chalcogenide cluster transforms it into an effective donor/acceptor enabling it to serve as an efficient catalyst. Furthermore, by controlling the ratio of the attached donor/acceptor ligands, it is possible to predictably alter the barrier heights of the CO2 hydrogenation reaction and, thereby, the rate of CO2 conversion. Our calculation further reveals that by using this strategy, the barrier heights of CO2 hydrogenation can be reduced to ~0.12 eV or possibly even lower, providing unique opportunities to control the reaction rates by using different combinations of donor/acceptor ligands.

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“…The incorporation of Ni enhances the performance of light capture, CO 2 adsorption, and activation 2022 [73] Ru-Bi 2 MoO 6 Ru Ru doping enhances light absorption 2022 [74] K-intercalated g-C 3 N 4 K The doping of K+ promoted electron transfer, shortened the band gap, and strengthened the adsorption of CO 2 2022 [75] Ni-doped ZnCo 2 O 4 Ni Doping Ni atoms creates new energy levels and improves carrier separation efficiency 2018 [76] Ni-doped ZnIn 2 S 4 Ni Doping Ni can optimize the electronic structure of ZIS and facilitate carrier separation 2022 [77] Ti-doped Sn 2 O 4 Ti Ti doping will reduce the barrier height of the system 2021 [78] Zn-V O -SnO 2 Zn…”

Section: Nimentioning

confidence: 99%

2D Atomic Layers for CO₂ Photoreduction

Yan,

Zhang,

Hao

et al. 2023

Small

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Artificial photosynthesis can convert carbon dioxide into high value‐added chemicals. However, due to the poor charge separation efficiency and CO2 activation ability, the conversion efficiency of photocatalytic CO2 reduction is greatly restricted. Ultrathin 2D photocatalyst emerges as an alternative to realize the higher CO2 reduction performance. In this review, the basic principle of CO2 photoreduction is introduced, and the types, advantages, and advances of 2D photocatalysts are reviewed in detail including metal oxides, metal chalcogenides, bismuth‐based materials, MXene, metal‐organic framework, and metal‐free materials. Subsequently, the tactics for improving the performance of 2D photocatalysts are introduced in detail via the surface atomic configuration and electronic state tuning such as component tuning, crystal facet control, defect engineering, element doping, cocatalyst modification, polarization, and strain engineering. Finally, the concluding remarks and future development of 2D photocatalysts in CO2 reduction are prospected.

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Tuning the transition barrier of H₂ dissociation in the hydrogenation of CO₂ to formic acid on Ti-doped Sn₂O₄ clusters

Abstract: Titanium doped Sn2O4 cluster shows robust catalytic activity for selective CO2 reduction from density functional theory study. Our study focuses on the importance of small sized clusters in catalytic reduction...

Cited by 7 publications

References 34 publications

Hydride species on oxide catalysts

Hydride species on oxide catalysts

Converting CO2 to formic acid by tuning quantum states in metal chalcogenide clusters

2D Atomic Layers for CO₂ Photoreduction

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Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters

Abstract: Titanium doped Sn2O4 cluster shows robust catalytic activity for selective CO2 reduction from density functional theory study. Our study focuses on the importance of small sized clusters in catalytic reduction...

Cited by 7 publications

References 34 publications

Hydride species on oxide catalysts

Hydride species on oxide catalysts

Converting CO2 to formic acid by tuning quantum states in metal chalcogenide clusters

2D Atomic Layers for CO2 Photoreduction

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Product

Resources

About

Tuning the transition barrier of H₂ dissociation in the hydrogenation of CO₂ to formic acid on Ti-doped Sn₂O₄ clusters

2D Atomic Layers for CO₂ Photoreduction