Copper-based single-atom alloys for heterogeneous catalysis

Qin, Fengjuan

doi:10.1039/d1cc00062d

“…The dopants chosen are well studied and are known to form alloys with copper. 37 The single-atom site was alloyed in Cu The study revealed that the most stable adsorption site for methane on TM doped SACs is on the top of the dopant atom. Further, when placed at other sites, methane slides towards the dopant atom after structural optimization.…”

Section: Resultsmentioning

confidence: 99%

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Bhati

¹

,

Dhumal

²

,

Joshi

³

2021

Preprint

0

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Methane has long captured the world's spotlight for being the simplest and yet one of the most notorious hydrocarbon. Exploring its potential to be converted into value added products has raised a compelling interest. In the present work, we have studied the efficiency of Single-Atom Catalysts (SACs) for methane activation employing Density Functional Theory (DFT). The Climbing Image-Nudged Elastic Bond (CI-NEB) method is used in tandem with the Improved Dimer (ID) method to determine the minimum energy pathway for the first C-H bond dissociation of methane. Our study reported that the transition-metal doped Cu(111) surfaces enhance adsorption, activate C-H bond, and reduce activation barrier for first C-H bond cleavage of methane. The results suggest Ru/Co/Rh doped Cu(111) as promising candidates for methane activation with minimal activation barrier and less endothermic reaction. For these SACs, the calculated activation barriers for first C-H bond cleavage are 0.17 eV, 0.24 eV, and 0.26 eV respectively, which is substantially lower than 1.13 eV, the activation barrier for Cu(111).

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“…The dopants chosen are well studied and are known to form alloys with copper. 37 The single-atom site was alloyed in Cu(111) surface to create a Single-Atom Catalyst (SAC). Eighteen of the dopants belong to transition metals vis-a-vis; Ti, V, Cr, Mn, Fe, Co, Ni, Zn of 3d series, Zr, Mo, Tc, Ru, Rh, Pd, Ag from 4d series, and Ir, Pt, Au belonging to 5d series.…”

Section: Resultsmentioning

confidence: 99%

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Bhati

¹

,

Dhumal

²

,

Joshi

³

2021

Preprint

0

View full text Add to dashboard Cite

Methane has long captured the world's spotlight for being the simplest and yet one of the most notorious hydrocarbon. Exploring its potential to be converted into value added products has raised a compelling interest. In the present work, we have studied the efficiency of Single-Atom Catalysts (SACs) for methane activation employing Density Functional Theory (DFT). The Climbing Image-Nudged Elastic Bond (CI-NEB) method is used in tandem with the Improved Dimer (ID) method to determine the minimum energy pathway for the first C-H bond dissociation of methane. Our study reported that the transition-metal doped Cu(111) surfaces enhance adsorption, activate C-H bond, and reduce activation barrier for first C-H bond cleavage of methane. The results suggest Ru/Co/Rh doped Cu(111) as promising candidates for methane activation with minimal activation barrier and less endothermic reaction. For these SACs, the calculated activation barriers for first C-H bond cleavage are 0.17 eV, 0.24 eV, and 0.26 eV respectively, which is substantially lower than 1.13 eV, the activation barrier for Cu(111).

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“…Single‐atom alloys (SAAs), which are solid‐solution alloys composed of an active dopant and an inert host metal with very biased atomic ratios (typically 1 : >50), [39–42] can supply metallic Pt 1 sites [13,37,43] . Gong et al .…”

Section: Isolated Pt Sites For Propane Dehydrogenationmentioning

confidence: 99%

Tailoring Single‐Atom Platinum for Selective and Stable Catalysts in Propane Dehydrogenation

Nakaya

¹

,

Furukawa

²

2022

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Propane dehydrogenation has been a promising method for producing propylene that has the potentials to meet the increasing global demand for propylene. However, owing to the restricted equilibrium conversion caused by the high endothermicity, even the Pt-based catalysts, which exhibit high activity and selectivity, severely suffer significantly from coke formation and/or nanoparticle sintering at realistic reaction temperatures, resulting in a short catalyst lifetime. As a result, few innovative catalysts in terms of catalytic activity, selectivity, and stability, have been produced. In this Review, we focus on the characteristics of single-atom-like Pt sites for PDH and attempt to provide suggestions for developing highly efficient catalysts. First, we briefly describe the fundamental strategies. Following that, the remarkable catalysis is addressed by three different distinct sorts of state-of-the-art single-atom-like Pt catalysts are discussed. Additionally, we present other promising catalyst design approaches that are not based on singleatom-like Pt catalysts, as well as future research challenges in this field.

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Copper-based single-atom alloys for heterogeneous catalysis

Abstract: Heterogeneous catalysts, as crucial industrial commodities, play an important role in industrial production, especially in energy catalysis. Traditional noble metal catalysts cannot meet the increasing demand. Therefore, the exploration of...

Cited by 27 publications

References 119 publications

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Lowering the C-H Bond Activation Barrier of Methane Using SAC@Cu(111): A Periodic DFT Investigations

Tailoring Single‐Atom Platinum for Selective and Stable Catalysts in Propane Dehydrogenation

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