Pub Date : 2020-08-18DOI: 10.1080/01614940.2020.1794737
Susmita Bhowmik, Srinivas Darbha
ABSTRACT Glycerol is one of the top 12 platform chemicals obtained from biomass. Its surplus availability as a by-product of biodiesel, fat-splitting and soap manufacturing industries and affordable price lends significant opportunity for its valorization, using solid catalysts, into propanediols (PDOs), particularly to 1,3-propanediol (1,3-PDO), by selective hydrogenolysis. 1,3-PDO is an important chemical with wide applications including that as a precursor in polymers manufacturing. However, the synthesis of 1,3-PDO by selective cleavage of the secondary C-O bond of glycerol in the presence of hydrogen (instead of the primary C-O bond yielding 1,2-PDO) is highly challenging. Of late, supported Pt and Ir catalysts in combination with a reducible oxide (WOx or ReOx) were found selective for 1,3-PDO formation. Support, metals composition and additives (co-added metals) affect the performance of these catalysts. Detailed investigations revealed that metal dispersion, electronic connectivity between metal and metal oxide/support, hydrogen activation/spillover and Brönsted acidity are some parameters that influence the activity and selectivity of these bi-functional, metal-metal oxide catalysts. This review summarizes the latest advances in these solid catalysts for selective hydrogenolysis of glycerol to 1,3-PDO, a monomer for advanced polymers.
{"title":"Advances in solid catalysts for selective hydrogenolysis of glycerol to 1,3-propanediol","authors":"Susmita Bhowmik, Srinivas Darbha","doi":"10.1080/01614940.2020.1794737","DOIUrl":"https://doi.org/10.1080/01614940.2020.1794737","url":null,"abstract":"ABSTRACT Glycerol is one of the top 12 platform chemicals obtained from biomass. Its surplus availability as a by-product of biodiesel, fat-splitting and soap manufacturing industries and affordable price lends significant opportunity for its valorization, using solid catalysts, into propanediols (PDOs), particularly to 1,3-propanediol (1,3-PDO), by selective hydrogenolysis. 1,3-PDO is an important chemical with wide applications including that as a precursor in polymers manufacturing. However, the synthesis of 1,3-PDO by selective cleavage of the secondary C-O bond of glycerol in the presence of hydrogen (instead of the primary C-O bond yielding 1,2-PDO) is highly challenging. Of late, supported Pt and Ir catalysts in combination with a reducible oxide (WOx or ReOx) were found selective for 1,3-PDO formation. Support, metals composition and additives (co-added metals) affect the performance of these catalysts. Detailed investigations revealed that metal dispersion, electronic connectivity between metal and metal oxide/support, hydrogen activation/spillover and Brönsted acidity are some parameters that influence the activity and selectivity of these bi-functional, metal-metal oxide catalysts. This review summarizes the latest advances in these solid catalysts for selective hydrogenolysis of glycerol to 1,3-PDO, a monomer for advanced polymers.","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"31 1","pages":"639 - 703"},"PeriodicalIF":0.0,"publicationDate":"2020-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85718246","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-07-07DOI: 10.1080/01614940.2020.1787771
M. Bettahar
ABSTRACT The hydrogen spillover effect (HSPE) on metal catalysts supported on non-reducible oxides is still controversial. Our investigation shows that the controversy comes from a misunderstanding about statements of pioneer works. Papers accepting or rejecting the HSPE and based on these statements were found both not pertinent. Factually, the oxide surface OH groups play an important role in the formation, extent, and reactivity of hydrogen spillover. We propose that hydrogen spillover would consist in H/OH pairs, produced by an interfacial dehydroxylation then diffusing over the support by a thermodynamically neutral H/OH exchange mechanism and not by an H atom hopping process, as generally believed. The hydrogen atoms of the H/OH pairs may be consumed chemically or desorb as H2, giving rise to □/O2- pairs (where □ denotes an oxygen vacancy) which, in turn, may further dissociate H2, renewing the H/OH active sites. H/OH and □/O2 constitute conjugated pairs in the hydrogen spillover effect.
{"title":"The hydrogen spillover effect. A misunderstanding story","authors":"M. Bettahar","doi":"10.1080/01614940.2020.1787771","DOIUrl":"https://doi.org/10.1080/01614940.2020.1787771","url":null,"abstract":"ABSTRACT The hydrogen spillover effect (HSPE) on metal catalysts supported on non-reducible oxides is still controversial. Our investigation shows that the controversy comes from a misunderstanding about statements of pioneer works. Papers accepting or rejecting the HSPE and based on these statements were found both not pertinent. Factually, the oxide surface OH groups play an important role in the formation, extent, and reactivity of hydrogen spillover. We propose that hydrogen spillover would consist in H/OH pairs, produced by an interfacial dehydroxylation then diffusing over the support by a thermodynamically neutral H/OH exchange mechanism and not by an H atom hopping process, as generally believed. The hydrogen atoms of the H/OH pairs may be consumed chemically or desorb as H2, giving rise to □/O2- pairs (where □ denotes an oxygen vacancy) which, in turn, may further dissociate H2, renewing the H/OH active sites. H/OH and □/O2 constitute conjugated pairs in the hydrogen spillover effect.","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"16 1","pages":"87 - 125"},"PeriodicalIF":0.0,"publicationDate":"2020-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84684323","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-07-02DOI: 10.1080/01614940.2019.1674475
Ya-wei Shi, Shizhong Liu, Yiming Liu, Wei Huang, G. Guan, Z. Zuo
ABSTRACT To date, although no commercial process for the selective oxidation of methane has been realized, various novel processes with effective solid materials operated at low temperature have been proposed. It is found that the addition of water in any processes not only influences the activity, selectivity, and stability of the solid materials but also affects the extraction efficiency of methanol from the product. Herein, the published results on the roles of water in the methanol production via the quasicatalytic and catalytic selective methane oxidation process using various solid materials in gas and liquid phases at low temperatures are critically reviewed.
{"title":"Quasicatalytic and catalytic selective oxidation of methane to methanol over solid materials: a review on the roles of water","authors":"Ya-wei Shi, Shizhong Liu, Yiming Liu, Wei Huang, G. Guan, Z. Zuo","doi":"10.1080/01614940.2019.1674475","DOIUrl":"https://doi.org/10.1080/01614940.2019.1674475","url":null,"abstract":"ABSTRACT To date, although no commercial process for the selective oxidation of methane has been realized, various novel processes with effective solid materials operated at low temperature have been proposed. It is found that the addition of water in any processes not only influences the activity, selectivity, and stability of the solid materials but also affects the extraction efficiency of methanol from the product. Herein, the published results on the roles of water in the methanol production via the quasicatalytic and catalytic selective methane oxidation process using various solid materials in gas and liquid phases at low temperatures are critically reviewed.","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"12 1","pages":"313 - 345"},"PeriodicalIF":0.0,"publicationDate":"2020-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87553620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-07-02DOI: 10.1080/01614940.2019.1702191
Shilpi Balgotra, P. Verma, R. Vishwakarma, Sanghapal D. Sawant
ABSTRACT Catalysis Changes the Scenario Phenyl hydrazine was the first hydrazine derivative prepared by Emil Fisher in 1875 for the characterization of sugars via hydrazones formation. Since then, various chemical applications have been demonstrated for hydrazines such as the synthesis of heterocyclic molecules like Fischer indole synthesis and hydrazone formation, among others. In the recent scenario, the catalytic decomposition of phenyl hydrazines and structurally similar phenylsulfonyl hydrazides has enabled unique reactivity properties and emerged as stable and readily available sources for diverse functionalizations by extruding small fragments like N2, SO2, and H2 gases in situ. Under mild oxidative conditions arylhydrazines leads to aryl radicals via the intermediate formation of instable diazenes. Due to these salient features, arylated hydrazines have gained considerable attention and serve as the building block for various important direct catalytic functionalizations such as Heck-type reactions, conjugate additions, C-H bond arylations, etc. Numerous catalytic methods have been developed utilizing arylated hydrazine; therefore, a focused anthology along with mechanistic insight will help in futuristic developments in direct functionalizations. Herein, we describe a focused compilation on the subject based on recent research in this direction. We have included recent articles (last 10 years) in this specific area describing applications and mechanistic aspects of the catalytic methodologies. Graphical Abstract
{"title":"Catalytic advances in direct functionalizations using arylated hydrazines as the building blocks","authors":"Shilpi Balgotra, P. Verma, R. Vishwakarma, Sanghapal D. Sawant","doi":"10.1080/01614940.2019.1702191","DOIUrl":"https://doi.org/10.1080/01614940.2019.1702191","url":null,"abstract":"ABSTRACT Catalysis Changes the Scenario Phenyl hydrazine was the first hydrazine derivative prepared by Emil Fisher in 1875 for the characterization of sugars via hydrazones formation. Since then, various chemical applications have been demonstrated for hydrazines such as the synthesis of heterocyclic molecules like Fischer indole synthesis and hydrazone formation, among others. In the recent scenario, the catalytic decomposition of phenyl hydrazines and structurally similar phenylsulfonyl hydrazides has enabled unique reactivity properties and emerged as stable and readily available sources for diverse functionalizations by extruding small fragments like N2, SO2, and H2 gases in situ. Under mild oxidative conditions arylhydrazines leads to aryl radicals via the intermediate formation of instable diazenes. Due to these salient features, arylated hydrazines have gained considerable attention and serve as the building block for various important direct catalytic functionalizations such as Heck-type reactions, conjugate additions, C-H bond arylations, etc. Numerous catalytic methods have been developed utilizing arylated hydrazine; therefore, a focused anthology along with mechanistic insight will help in futuristic developments in direct functionalizations. Herein, we describe a focused compilation on the subject based on recent research in this direction. We have included recent articles (last 10 years) in this specific area describing applications and mechanistic aspects of the catalytic methodologies. Graphical Abstract","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"38 1","pages":"406 - 479"},"PeriodicalIF":0.0,"publicationDate":"2020-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86057737","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-07-02DOI: 10.1080/01614940.2019.1684649
Suneel Kumar, Ajay Kumar, Ashish Kumar, V. Krishnan
ABSTRACT In the recent years, zinc oxide has emerged as one of the promising alternate materials to titania for photocatalytic applications due to its several advantages properties. This review recapitulates the ongoing advancement in the field of ZnO-based heterojunctions as visible light responsive photocatalysts for energy conversion (hydrogen evolution) and environmental remediation (pollutants degradation) applications. After a short introduction about zinc oxide materials, the various approaches utilized in the design and development of efficient ZnO-based nanoheterostructures has been discussed in detail. Specifically, strategies such as coupling ZnO with other semiconductors, supporting on carbonaceous materials, decorating with noble metal nanoparticles, doping with heteroatoms and engineering defects in the semiconductor material have been elaborated with a particular emphasis on hydrogen energy and organic pollutants removal. Finally, the future perspective of this material has been highlighted. This comprehensive review not only summarizes the recent literature in this topic, but also provides a detailed insight on the scope of this material for hydrogen energy and environmental remediation applications. Graphical Abstract
{"title":"Nanoscale zinc oxide based heterojunctions as visible light active photocatalysts for hydrogen energy and environmental remediation","authors":"Suneel Kumar, Ajay Kumar, Ashish Kumar, V. Krishnan","doi":"10.1080/01614940.2019.1684649","DOIUrl":"https://doi.org/10.1080/01614940.2019.1684649","url":null,"abstract":"ABSTRACT In the recent years, zinc oxide has emerged as one of the promising alternate materials to titania for photocatalytic applications due to its several advantages properties. This review recapitulates the ongoing advancement in the field of ZnO-based heterojunctions as visible light responsive photocatalysts for energy conversion (hydrogen evolution) and environmental remediation (pollutants degradation) applications. After a short introduction about zinc oxide materials, the various approaches utilized in the design and development of efficient ZnO-based nanoheterostructures has been discussed in detail. Specifically, strategies such as coupling ZnO with other semiconductors, supporting on carbonaceous materials, decorating with noble metal nanoparticles, doping with heteroatoms and engineering defects in the semiconductor material have been elaborated with a particular emphasis on hydrogen energy and organic pollutants removal. Finally, the future perspective of this material has been highlighted. This comprehensive review not only summarizes the recent literature in this topic, but also provides a detailed insight on the scope of this material for hydrogen energy and environmental remediation applications. Graphical Abstract","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"2 1","pages":"346 - 405"},"PeriodicalIF":0.0,"publicationDate":"2020-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79007583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-23DOI: 10.1080/01614940.2020.1780824
I. Shafiq, Sumeer Shafique, P. Akhter, Wenshu Yang, M. Hussain
ABSTRACT Hydrodesulfurization is a valuable cornerstone in the modern refineries, aiming to reduce sulfur-containing compounds to produce cleaner end-products, by using heterogeneous metal catalysts at elevated temperatures and hydrogen pressures. The removal of refractory sulfur is a great challenge in commercial HDS of diesel fuels. This prospective review briefs synthesis factors influencing the performance of an efficient catalyst aiming for the removal of sulfur from transportation fuels, more specifically in the diesel fuels. The first part of the paper presents concepts, principles, advantages, and challenges of existing HDS processes. Special consideration is remunerated in the second part, in which the recent advances governed for the development of a new generation of catalysts, that are being developed for ultra-low sulfur fuels are discussed comprehensively. These developmental studies are critically reviewed to summarize advanced strategies for the catalyst synthesis and to formulate an adequate catalyst activity to accomplish forthcoming sulfur regulations on transportation fuels. Graphical Abstract:
{"title":"Recent developments in alumina supported hydrodesulfurization catalysts for the production of sulfur-free refinery products: A technical review","authors":"I. Shafiq, Sumeer Shafique, P. Akhter, Wenshu Yang, M. Hussain","doi":"10.1080/01614940.2020.1780824","DOIUrl":"https://doi.org/10.1080/01614940.2020.1780824","url":null,"abstract":"ABSTRACT Hydrodesulfurization is a valuable cornerstone in the modern refineries, aiming to reduce sulfur-containing compounds to produce cleaner end-products, by using heterogeneous metal catalysts at elevated temperatures and hydrogen pressures. The removal of refractory sulfur is a great challenge in commercial HDS of diesel fuels. This prospective review briefs synthesis factors influencing the performance of an efficient catalyst aiming for the removal of sulfur from transportation fuels, more specifically in the diesel fuels. The first part of the paper presents concepts, principles, advantages, and challenges of existing HDS processes. Special consideration is remunerated in the second part, in which the recent advances governed for the development of a new generation of catalysts, that are being developed for ultra-low sulfur fuels are discussed comprehensively. These developmental studies are critically reviewed to summarize advanced strategies for the catalyst synthesis and to formulate an adequate catalyst activity to accomplish forthcoming sulfur regulations on transportation fuels. Graphical Abstract:","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"56 1","pages":"1 - 86"},"PeriodicalIF":0.0,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91097141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-23DOI: 10.1080/01614940.2020.1778389
G. Panov, E. Starokon, D. Ivanov, L. Pirutko, A. S. Kharitonov
ABSTRACT In the context of heterogeneous catalysis, oxygen on metals and oxygen on metal oxides are often considered as two different phenomena that are little related to each other. The former is mainly investigated in the field of Surface Science and the calculation chemistry, while the latter in the field of conventional catalysis. In this review we performed a joint analysis of the literature data obtained in both fields, which showed that in many aspects these two types of oxygen are chemically similar. It is usually assumed that, as in the case of oxides, the reactivity of oxygen on metals is determined by its binding energy to the surface. Trying to confirm this idea by comparing the catalytic activity of metals with the heat of oxygen adsorption (QO2), we came across a paradox of excessive metal activity, which was associated with the presence of “hot” or super active (SA) oxygen. This oxygen is capable of oxidizing methane and other substances at cryogenic temperatures but does not make a significant contribution to QO2. A comparison of SA oxygen on metals with the O•– radicals on oxides revealed a clear similarity of these species. This allows one to conclude that the oxygen on metals is a radical, which well explains its super high reactivity without using the idea of an energetically excited state. A hypothesis is proposed that not only O•–, but also the surface O2- species have a certain degree of the radical nature. Results of low-temperature reactions of SA oxygen offer a more precise interpretation of the selectivity rule. Not the high or low reactivity of surface oxygen in itself is essential for the selective catalyst. A consent between the rates of the product formation and its desorption from the surface is of vital importance. This concept opens the possibility for new approaches in the development of selective catalysts, including those based on metals.
{"title":"Active and super active oxygen on metals in comparison with metal oxides","authors":"G. Panov, E. Starokon, D. Ivanov, L. Pirutko, A. S. Kharitonov","doi":"10.1080/01614940.2020.1778389","DOIUrl":"https://doi.org/10.1080/01614940.2020.1778389","url":null,"abstract":"ABSTRACT In the context of heterogeneous catalysis, oxygen on metals and oxygen on metal oxides are often considered as two different phenomena that are little related to each other. The former is mainly investigated in the field of Surface Science and the calculation chemistry, while the latter in the field of conventional catalysis. In this review we performed a joint analysis of the literature data obtained in both fields, which showed that in many aspects these two types of oxygen are chemically similar. It is usually assumed that, as in the case of oxides, the reactivity of oxygen on metals is determined by its binding energy to the surface. Trying to confirm this idea by comparing the catalytic activity of metals with the heat of oxygen adsorption (QO2), we came across a paradox of excessive metal activity, which was associated with the presence of “hot” or super active (SA) oxygen. This oxygen is capable of oxidizing methane and other substances at cryogenic temperatures but does not make a significant contribution to QO2. A comparison of SA oxygen on metals with the O•– radicals on oxides revealed a clear similarity of these species. This allows one to conclude that the oxygen on metals is a radical, which well explains its super high reactivity without using the idea of an energetically excited state. A hypothesis is proposed that not only O•–, but also the surface O2- species have a certain degree of the radical nature. Results of low-temperature reactions of SA oxygen offer a more precise interpretation of the selectivity rule. Not the high or low reactivity of surface oxygen in itself is essential for the selective catalyst. A consent between the rates of the product formation and its desorption from the surface is of vital importance. This concept opens the possibility for new approaches in the development of selective catalysts, including those based on metals.","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"17 1","pages":"597 - 638"},"PeriodicalIF":0.0,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75659583","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-04DOI: 10.1080/01614940.2020.1770401
D. Phan, E. Lee
ABSTRACT Aromatic monomers from controlled lignin depolymerization are a possible valorization of biomass lignin-residues generated in cellulosic biorefineries and in current pulp and paper industries. Among different lignin depolymerization approaches, selective catalytic hydrogenolysis is a potential pathway for lignin conversion into desired aromatics. This review provides a summary of recent work on reductive hydrogenolysis over heterogeneous catalysts aimed at: i) inter-unit ether linkage cleavage, ii) formulation of active catalysts, and iii) hydrogenolysis of native lignins and aromatic product distribution.
{"title":"Controlled hydrogenolysis over heterogeneous catalysts for lignin valorization","authors":"D. Phan, E. Lee","doi":"10.1080/01614940.2020.1770401","DOIUrl":"https://doi.org/10.1080/01614940.2020.1770401","url":null,"abstract":"ABSTRACT Aromatic monomers from controlled lignin depolymerization are a possible valorization of biomass lignin-residues generated in cellulosic biorefineries and in current pulp and paper industries. Among different lignin depolymerization approaches, selective catalytic hydrogenolysis is a potential pathway for lignin conversion into desired aromatics. This review provides a summary of recent work on reductive hydrogenolysis over heterogeneous catalysts aimed at: i) inter-unit ether linkage cleavage, ii) formulation of active catalysts, and iii) hydrogenolysis of native lignins and aromatic product distribution.","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"14 1","pages":"607 - 630"},"PeriodicalIF":0.0,"publicationDate":"2020-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77181901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-06-02DOI: 10.1080/01614940.2020.1770402
M. Erdem Günay, R. Yıldırım
ABSTRACT The use of machine learning (ML) in catalysis has been significantly increased in recent years due to the astonishing developments in data processing technologies and the accumulation of a large amount of data in published literature and databases. The data generated in house or extracted from external sources have been analyzed using various ML techniques to see patterns, develop models for prediction and deduce heuristic rules for the future. This communication aims to review the works involving knowledge discovery in catalysis using ML techniques; the basic principles, common tools and implementation of ML in catalysis are also summarized. Abbreviations: ANN: Artificial neural network; ASLA: Atomistic structure learning algorithm; CatApp: A web application heterogeneous catalysis; CSD: Cambridge Structural Database; co-pre: Co-precipitation; Cx: Fraction of curvature; DFT: Density functional theory; DT: Decision tree; ∆ECO: CO adsorption energy; Fx: Fraction of facets; MBTR: Many-body tensor representation; ML: Machine learning; MOF: Metal-organic framework; Nx: Number of atoms; PC: Polymerized complex; Rx: Radius; R2: Coefficient of determination; RMSE: Root mean square error; RSM: Response surface methodology; SG: Sol-gel; SISSO: Sure independence screening and sparsifying operator; SIMELS: Simplified molecular-input line-entry system; SOAP: Smooth overlap of atomic positions; SSR: Solid-state reaction; T: Temperature; t: Time; τ: Atomic deposition rate; WIPO: World Intellectual Property Organization; WOS: Web of Science; XANES: X-ray absorption near-edge structure
{"title":"Recent advances in knowledge discovery for heterogeneous catalysis using machine learning","authors":"M. Erdem Günay, R. Yıldırım","doi":"10.1080/01614940.2020.1770402","DOIUrl":"https://doi.org/10.1080/01614940.2020.1770402","url":null,"abstract":"ABSTRACT The use of machine learning (ML) in catalysis has been significantly increased in recent years due to the astonishing developments in data processing technologies and the accumulation of a large amount of data in published literature and databases. The data generated in house or extracted from external sources have been analyzed using various ML techniques to see patterns, develop models for prediction and deduce heuristic rules for the future. This communication aims to review the works involving knowledge discovery in catalysis using ML techniques; the basic principles, common tools and implementation of ML in catalysis are also summarized. Abbreviations: ANN: Artificial neural network; ASLA: Atomistic structure learning algorithm; CatApp: A web application heterogeneous catalysis; CSD: Cambridge Structural Database; co-pre: Co-precipitation; Cx: Fraction of curvature; DFT: Density functional theory; DT: Decision tree; ∆ECO: CO adsorption energy; Fx: Fraction of facets; MBTR: Many-body tensor representation; ML: Machine learning; MOF: Metal-organic framework; Nx: Number of atoms; PC: Polymerized complex; Rx: Radius; R2: Coefficient of determination; RMSE: Root mean square error; RSM: Response surface methodology; SG: Sol-gel; SISSO: Sure independence screening and sparsifying operator; SIMELS: Simplified molecular-input line-entry system; SOAP: Smooth overlap of atomic positions; SSR: Solid-state reaction; T: Temperature; t: Time; τ: Atomic deposition rate; WIPO: World Intellectual Property Organization; WOS: Web of Science; XANES: X-ray absorption near-edge structure","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"34 1","pages":"120 - 164"},"PeriodicalIF":0.0,"publicationDate":"2020-06-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87971207","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-05-19DOI: 10.1080/01614940.2020.1747253
Pedro M. Walgode, R. Faria, A. Rodrigues
ABSTRACT The world’s biodiesel increasing production is leading to the accumulation of its main by-product, crude glycerol, with almost no economic value, which valorization is crucial to increase biodiesel production sustainability and competitiveness. Glycerol is a potential platform chemical, with several valorization routes identified. Among them, selective catalytic aerobic oxidation is an attractive and sustainable solution, as high added value products ensure the process robustness against raw material price fluctuations. When glycerol’s secondary hydroxyl group is selectively oxidized, dihydroxyacetone (DHA) is obtained. DHA is a high added value compound, used in cosmetics as the active compound in sunless skin tanning lotions, and its current industrial production by bio-fermentation is not satisfactory; therefore a more efficient production process is needed to overcome the market deficit. The state-of-the-art of DHA production by glycerol aerobic catalytic oxidation in the liquid phase with water as solvent was reviewed and, although it is still in the lab-scale phase, some routes to reach a robust commercial application were already suggested. For DHA production, catalysts should be active under base free conditions, in order to achieve high DHA selectivity. Promoted Pt nanoparticles, as Pt-Bi and Pt-Sb supported in carbon and mesoporous materials, and Au nanoparticles, supported late transition metal oxides as Au/CuO and Au/ZnO, are among the most promising catalysts for high DHA yield processes. For a better understanding of the main variables associated with this process, the effect of catalyst support, particle size, preparation and activation methods, and catalyst deactivation problems were analyzed. In addition, the reaction conditions effect in catalyst performance, including the presence of crude glycerol impurities was considered. Finally, the main studies regarding DHA continuous flow production were reviewed, identifying the major obstacles to overcome, so that commercial DHA production processes through glycerol aerobic catalytic oxidation can finally be implemented.
{"title":"A review of aerobic glycerol oxidation processes using heterogeneous catalysts: a sustainable pathway for the production of dihydroxyacetone","authors":"Pedro M. Walgode, R. Faria, A. Rodrigues","doi":"10.1080/01614940.2020.1747253","DOIUrl":"https://doi.org/10.1080/01614940.2020.1747253","url":null,"abstract":"ABSTRACT The world’s biodiesel increasing production is leading to the accumulation of its main by-product, crude glycerol, with almost no economic value, which valorization is crucial to increase biodiesel production sustainability and competitiveness. Glycerol is a potential platform chemical, with several valorization routes identified. Among them, selective catalytic aerobic oxidation is an attractive and sustainable solution, as high added value products ensure the process robustness against raw material price fluctuations. When glycerol’s secondary hydroxyl group is selectively oxidized, dihydroxyacetone (DHA) is obtained. DHA is a high added value compound, used in cosmetics as the active compound in sunless skin tanning lotions, and its current industrial production by bio-fermentation is not satisfactory; therefore a more efficient production process is needed to overcome the market deficit. The state-of-the-art of DHA production by glycerol aerobic catalytic oxidation in the liquid phase with water as solvent was reviewed and, although it is still in the lab-scale phase, some routes to reach a robust commercial application were already suggested. For DHA production, catalysts should be active under base free conditions, in order to achieve high DHA selectivity. Promoted Pt nanoparticles, as Pt-Bi and Pt-Sb supported in carbon and mesoporous materials, and Au nanoparticles, supported late transition metal oxides as Au/CuO and Au/ZnO, are among the most promising catalysts for high DHA yield processes. For a better understanding of the main variables associated with this process, the effect of catalyst support, particle size, preparation and activation methods, and catalyst deactivation problems were analyzed. In addition, the reaction conditions effect in catalyst performance, including the presence of crude glycerol impurities was considered. Finally, the main studies regarding DHA continuous flow production were reviewed, identifying the major obstacles to overcome, so that commercial DHA production processes through glycerol aerobic catalytic oxidation can finally be implemented.","PeriodicalId":9647,"journal":{"name":"Catalysis Reviews","volume":"93 1","pages":"422 - 511"},"PeriodicalIF":0.0,"publicationDate":"2020-05-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83850884","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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