DFT Study of Synergistic Catalysis of the Water‐Gas‐Shift Reaction on Cu–Au Bimetallic Surfaces

Saqlain, Muhammad Adnan; Hussain, Akhtar; Siddiq, Muhammad; Leenaerts, Ortwin; Leitão, Alexandre A.

doi:10.1002/cctc.201501312

Cited by 15 publications

(7 citation statements)

References 89 publications

(219 reference statements)

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“…Copper, on the other hand, is reported to be more active for WGS reaction, although a significant barrier in Cu activation is required to be overcome for water dissociation [79]. Saqlain et al studied the behavior of two different catalysts, Cu 100, and bimetallic Cu-Au (100) [80]. Results indicated that the dissociation of water for the Cu (100) and bimetallic surfaces were spontaneous up to 229 K and 520 K, respectively.…”

Section: Transition Metal Catalystsmentioning

confidence: 99%

“…Results indicated that the dissociation of water for the Cu (100) and bimetallic surfaces were spontaneous up to 229 K and 520 K, respectively. In terms of reactivity, the study suggested that the bimetallic surface was far more reactive compared to the Cu (100) surface [80]. In another study, Wijayapala et al used catalyst systems Mo/Co/K/ ZSM-5 and Mo/Ni/K/ZSM-5 (ZSM-5 = zeolite), alone and with a copper-based WGS catalyst, for CO/H 2 ratios conversion in a batch reactor into aromatic hydrocarbons.…”

Section: Transition Metal Catalystsmentioning

confidence: 99%

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A review of recent advances in water-gas shift catalysis for hydrogen production

2020

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The water-gas shift reaction (WGSR) is an intermediate reaction in hydrocarbon reforming processes, considered one of the most important reactions for hydrogen production. Here, water and carbon monoxide molecules react to generate hydrogen and carbon dioxide. From the thermodynamics aspect, pressure does not have an impact, whereas low-temperature conditions are suitable for high hydrogen selectivity because of the exothermic nature of the WGSR reaction. The performance of this reaction can be greatly enhanced in the presence of suitable catalysts. The WGSR has been widely studied due do the industrial significance resulting in a good volume of open literature on reactor design and catalyst development. A number of review articles are also available on the fundamental aspects of the reaction, including thermodynamic analysis, reaction condition optimization, catalyst design, and deactivation studies. Over the past few decades, there has been an exceptional development of the catalyst characterization techniques such as near-ambient x-ray photoelectron spectroscopy (NA-XPS) and in situ transmission electron microscopy (in situ TEM), providing atomic level information in presence of gases at elevated temperatures. These tools have been crucial in providing nanoscale structural details and the dynamic changes during reaction conditions, which were not available before. The present review is an attempt to gather the recent progress, particularly in the past decade, on the catalysts for lowtemperature WGSR and their structural properties, leading to new insights that can be used in the future for effective catalyst design. For the ease of reading, the article is divided into subsections based on metals (noble and transition metal), oxide supports, and carbon-based supports. It also aims at providing a brief overview of the reaction conditions by including a table of catalysts with synthesis methods, reaction conditions, and key observations for a quick reference. Based on our study of literature on noble metal catalysts, atomic Pt substituted Mn 3 O 4 shows almost full CO conversion at 260°C itself with zero methane formation. In the case of transition metals group, the inclusion of Cu in catalytic system seems to influence the CO conversion significantly, and in some cases, with CO conversion improvement by 65% at 280°C. Moreover, mesoporous ceria as a catalyst support shows great potential with reports of full CO conversion at a low temperature of 175°C.

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Section: Transition Metal Catalystsmentioning

confidence: 99%

Section: Transition Metal Catalystsmentioning

confidence: 99%

A review of recent advances in water-gas shift catalysis for hydrogen production

2020

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“…Many of these studies involve the prediction of active catalysts based on DFT calculations that predict low energy barriers for certain reaction steps such as water dissociation, which is often cited as the rate-determining step [77,78]. Examples of catalysts that have been predicted to be active include bimetallic Au-Pd [66] and Au-Cu [79], although the applicability of these studies to supported metal catalysts is limited by their negligence of the role of the support in the reaction.…”

Section: Mechanistic and Fundamental Studiesmentioning

confidence: 99%

Recent Advances in the Gold-Catalysed Low-Temperature Water–Gas Shift Reaction

Carter

Hutchings

2018

Catalysts

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The low-temperature water–gas shift reaction (LTS: CO + H2O ⇌ CO2 + H2) is a key step in the purification of H2 reformate streams that feed H2 fuel cells. Supported gold catalysts were originally identified as being active for this reaction twenty years ago, and since then, considerable advances have been made in the synthesis and characterisation of these catalysts. In this review, we identify and evaluate the progress towards solving the most important challenge in this research area: the development of robust, highly active catalysts that do not deactivate on-stream under realistic reaction conditions.

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“…Even though these studies were not focused on catalysis, they proved the feasibility of imaging various Au-based alloys by FIM; alloys which are now used for catalysis applications: Au-Mo [228] for the reverse water-gas shift reaction [229,230] or as N 2 dissociation catalyst for the Haber-Bosch process [231], Au-Pt [224] for CO oxidation [49,232] and selective toluene oxidation [52], Au-Fe [226] for CO oxidation [233] and N 2 dissociation catalyst for the Haber-Bosch process [231], and Au-Cu [225,234] for the water gas-shift reaction [235,236] and CO oxidation [50].…”

Section: Perspectivesmentioning

confidence: 99%

Dynamic Processes on Gold-Based Catalysts Followed by Environmental Microscopies

et al. 2017

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Abstract:Since the early discovery of the catalytic activity of gold at low temperature, there has been a growing interest in Au and Au-based catalysis for a new class of applications. The complexity of the catalysts currently used ranges from single crystal to 3D structured materials. To improve the efficiency of such catalysts, a better understanding of the catalytic process is required, from both the kinetic and material viewpoints. The understanding of such processes can be achieved using environmental imaging techniques allowing the observation of catalytic processes under reaction conditions, so as to study the systems in conditions as close as possible to industrial conditions. This review focuses on the description of catalytic processes occurring on Au-based catalysts with selected in situ imaging techniques, i.e., PEEM/LEEM, FIM/FEM and E-TEM, allowing a wide range of pressure and material complexity to be covered. These techniques, among others, are applied to unravel the presence of spatiotemporal behaviours, study mass transport and phase separation, determine activation energies of elementary steps, observe the morphological changes of supported nanoparticles, and finally correlate the surface composition with the catalytic reactivity.

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DFT Study of Synergistic Catalysis of the Water‐Gas‐Shift Reaction on Cu–Au Bimetallic Surfaces

Cited by 15 publications

References 89 publications

A review of recent advances in water-gas shift catalysis for hydrogen production

A review of recent advances in water-gas shift catalysis for hydrogen production

Recent Advances in the Gold-Catalysed Low-Temperature Water–Gas Shift Reaction

Dynamic Processes on Gold-Based Catalysts Followed by Environmental Microscopies

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