A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study
When modeling catalytically active sites in fcc metal nanoparticles (NPs), most theoretical studies often rely on just a handful of low-index surfaces, which might lead to overlooking surface sites that are important in the reaction. In this work, we identify 13 distinct types of low-coordinated sit...
সংরক্ষণ করুন:
| প্রধান লেখক: | |
|---|---|
| অন্যান্য লেখক: | , |
| প্রকাশিত: |
2025
|
| বিষয়গুলি: | |
| ট্যাগগুলো: |
ট্যাগ যুক্ত করুন
কোনো ট্যাগ নেই, প্রথমজন হিসাবে ট্যাগ করুন!
|
| _version_ | 1849927644272918528 |
|---|---|
| author | Enrico Sireci (12127349) |
| author2 | Dmitry I. Sharapa (1769818) Felix Studt (1317543) |
| author2_role | author author |
| author_facet | Enrico Sireci (12127349) Dmitry I. Sharapa (1769818) Felix Studt (1317543) |
| author_role | author |
| dc.creator.none.fl_str_mv | Enrico Sireci (12127349) Dmitry I. Sharapa (1769818) Felix Studt (1317543) |
| dc.date.none.fl_str_mv | 2025-11-24T16:34:11Z |
| dc.identifier.none.fl_str_mv | 10.1021/acs.jpcc.5c07278.s002 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/dataset/A_Comprehensive_Overview_of_Active_Sites_of_fcc-Co_Nanoparticles_and_Their_Role_in_CO_Splitting_A_DFT_Study/30695827 |
| dc.rights.none.fl_str_mv | CC BY-NC 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Medicine Cancer Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified significantly different reactivities co splitting overlooking surface sites small co nanoparticles work provides guidance discover active sites fcc metal nanoparticles co nanoparticles active sites co catalysts coordinated sites previously known particle sizes particle size nps ), might lead lower barriers keep track index surfaces dft study concentration evolution comprehensive overview |
| dc.title.none.fl_str_mv | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| dc.type.none.fl_str_mv | Dataset info:eu-repo/semantics/publishedVersion dataset |
| description | When modeling catalytically active sites in fcc metal nanoparticles (NPs), most theoretical studies often rely on just a handful of low-index surfaces, which might lead to overlooking surface sites that are important in the reaction. In this work, we identify 13 distinct types of low-coordinated sites (LCS) on fcc-Co catalysts and keep track of their concentration evolution with particle size. By calculating CO dissociation barriers, we show that these sites are characterized by significantly different reactivities and discover active sites with lower barriers than previously known. In addition, we classify the most active sites of small Co nanoparticles that are typically not modeled. More generally, this work provides guidance in choosing relevant surface models based on particle sizes. |
| eu_rights_str_mv | openAccess |
| id | Manara_1a597cd20ef0a70e9e884d20d404c4bf |
| identifier_str_mv | 10.1021/acs.jpcc.5c07278.s002 |
| network_acronym_str | Manara |
| network_name_str | ManaraRepo |
| oai_identifier_str | oai:figshare.com:article/30695827 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY-NC 4.0 |
| spelling | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT StudyEnrico Sireci (12127349)Dmitry I. Sharapa (1769818)Felix Studt (1317543)MedicineCancerEnvironmental Sciences not elsewhere classifiedBiological Sciences not elsewhere classifiedsignificantly different reactivitiesco splitting overlooking surface sitessmall co nanoparticleswork provides guidancediscover active sitesfcc metal nanoparticlesco nanoparticlesactive sitesco catalystscoordinated sitespreviously knownparticle sizesparticle sizenps ),might leadlower barrierskeep trackindex surfacesdft studyconcentration evolutioncomprehensive overviewWhen modeling catalytically active sites in fcc metal nanoparticles (NPs), most theoretical studies often rely on just a handful of low-index surfaces, which might lead to overlooking surface sites that are important in the reaction. In this work, we identify 13 distinct types of low-coordinated sites (LCS) on fcc-Co catalysts and keep track of their concentration evolution with particle size. By calculating CO dissociation barriers, we show that these sites are characterized by significantly different reactivities and discover active sites with lower barriers than previously known. In addition, we classify the most active sites of small Co nanoparticles that are typically not modeled. More generally, this work provides guidance in choosing relevant surface models based on particle sizes.2025-11-24T16:34:11ZDatasetinfo:eu-repo/semantics/publishedVersiondataset10.1021/acs.jpcc.5c07278.s002https://figshare.com/articles/dataset/A_Comprehensive_Overview_of_Active_Sites_of_fcc-Co_Nanoparticles_and_Their_Role_in_CO_Splitting_A_DFT_Study/30695827CC BY-NC 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/306958272025-11-24T16:34:11Z |
| spellingShingle | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study Enrico Sireci (12127349) Medicine Cancer Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified significantly different reactivities co splitting overlooking surface sites small co nanoparticles work provides guidance discover active sites fcc metal nanoparticles co nanoparticles active sites co catalysts coordinated sites previously known particle sizes particle size nps ), might lead lower barriers keep track index surfaces dft study concentration evolution comprehensive overview |
| status_str | publishedVersion |
| title | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| title_full | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| title_fullStr | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| title_full_unstemmed | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| title_short | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| title_sort | A Comprehensive Overview of Active Sites of fcc-Co Nanoparticles and Their Role in CO SplittingA DFT Study |
| topic | Medicine Cancer Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified significantly different reactivities co splitting overlooking surface sites small co nanoparticles work provides guidance discover active sites fcc metal nanoparticles co nanoparticles active sites co catalysts coordinated sites previously known particle sizes particle size nps ), might lead lower barriers keep track index surfaces dft study concentration evolution comprehensive overview |