{"id":"https://openalex.org/W3049174703","doi":"https://doi.org/10.1080/08927022.2020.1805115","title":"Ab initiostudy of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery","display_name":"Ab initiostudy of N-doped graphene oxide (NDGO) as a promising anode material for Li-ion rechargeable battery","publication_year":2020,"publication_date":"2020-08-12","ids":{"openalex":"https://openalex.org/W3049174703","doi":"https://doi.org/10.1080/08927022.2020.1805115","mag":"3049174703"},"language":"en","primary_location":{"id":"doi:10.1080/08927022.2020.1805115","doi":"https://doi.org/10.1080/08927022.2020.1805115","is_oa":false,"landing_page_url":"https://doi.org/10.1080/08927022.2020.1805115","pdf_url":null,"source":{"id":"https://openalex.org/S45504773","display_name":"Molecular Simulation","issn_l":"0892-7022","issn":["0892-7022","1026-7638","1029-0435"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Simulation","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W3049174703"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5088546149","display_name":"Siraj Ud Daula Shamim","orcid":"https://orcid.org/0000-0002-5776-5245","observed_orcids":["https://orcid.org/0000-0002-5776-5245"]},"institutions":[{"id":"https://openalex.org/I41173762","display_name":"Mawlana Bhashani Science and Technology University","ror":"https://ror.org/00gvj4587","country_code":"BD","type":"education","lineage":["https://openalex.org/I41173762"]},{"id":"https://openalex.org/I46080048","display_name":"Jahangirnagar University","ror":"https://ror.org/04ywb0864","country_code":"BD","type":"education","lineage":["https://openalex.org/I46080048"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"Siraj Ud Daula Shamim","raw_affiliation_strings":["Department of Physics, Jahangirnagar University, Dhaka, Bangladesh","Department of Physics, Mawlana Bhashani Science and Technology University, Tangail, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Jahangirnagar University, Dhaka, Bangladesh","institution_ids":["https://openalex.org/I46080048"]},{"raw_affiliation_string":"Department of Physics, Mawlana Bhashani Science and Technology University, Tangail, Bangladesh","institution_ids":["https://openalex.org/I41173762"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101760436","display_name":"Md. Kamal Hossain","orcid":"https://orcid.org/0000-0002-0571-821X","observed_orcids":["https://orcid.org/0000-0002-0571-821X"]},"institutions":[{"id":"https://openalex.org/I46080048","display_name":"Jahangirnagar University","ror":"https://ror.org/04ywb0864","country_code":"BD","type":"education","lineage":["https://openalex.org/I46080048"]}],"countries":["BD"],"is_corresponding":true,"raw_author_name":"Md. Kamal Hossain","raw_affiliation_strings":["Department of Physics, Jahangirnagar University, Dhaka, Bangladesh"],"raw_orcid":"https://orcid.org/0000-0002-0571-821X","affiliations":[{"raw_affiliation_string":"Department of Physics, Jahangirnagar University, Dhaka, Bangladesh","institution_ids":["https://openalex.org/I46080048"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019355179","display_name":"Syed Mahedi Hasan","orcid":"https://orcid.org/0000-0003-0627-1613","observed_orcids":["https://orcid.org/0000-0003-0627-1613"]},"institutions":[{"id":"https://openalex.org/I157394403","display_name":"Baylor University","ror":"https://ror.org/005781934","country_code":"US","type":"education","lineage":["https://openalex.org/I157394403"]},{"id":"https://openalex.org/I46080048","display_name":"Jahangirnagar University","ror":"https://ror.org/04ywb0864","country_code":"BD","type":"education","lineage":["https://openalex.org/I46080048"]}],"countries":["BD","US"],"is_corresponding":false,"raw_author_name":"Syed Mahedi Hasan","raw_affiliation_strings":["Baylor University, Waco, USA","Department of Physics, Jahangirnagar University, Dhaka, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Baylor University, Waco, USA","institution_ids":["https://openalex.org/I157394403"]},{"raw_affiliation_string":"Department of Physics, Jahangirnagar University, Dhaka, Bangladesh","institution_ids":["https://openalex.org/I46080048"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Abul Hossain","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I46080048","display_name":"Jahangirnagar University","ror":"https://ror.org/04ywb0864","country_code":"BD","type":"education","lineage":["https://openalex.org/I46080048"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"Abul Hossain","raw_affiliation_strings":["Department of Physics, Jahangirnagar University, Dhaka, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Jahangirnagar University, Dhaka, Bangladesh","institution_ids":["https://openalex.org/I46080048"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103185356","display_name":"Farid Ahmed","orcid":"https://orcid.org/0000-0003-1521-2260","observed_orcids":["https://orcid.org/0000-0003-1521-2260","https://orcid.org/0009-0001-1510-5804"]},"institutions":[{"id":"https://openalex.org/I46080048","display_name":"Jahangirnagar University","ror":"https://ror.org/04ywb0864","country_code":"BD","type":"education","lineage":["https://openalex.org/I46080048"]}],"countries":["BD"],"is_corresponding":false,"raw_author_name":"Farid Ahmed","raw_affiliation_strings":["Department of Physics, Jahangirnagar University, Dhaka, Bangladesh"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Physics, Jahangirnagar University, Dhaka, Bangladesh","institution_ids":["https://openalex.org/I46080048"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5101760436"],"corresponding_institution_ids":["https://openalex.org/I46080048"],"apc_list":null,"apc_paid":null,"fwci":1.7194,"has_fulltext":false,"cited_by_count":37,"citation_normalized_percentile":{"value":0.83939253,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"46","issue":"14","first_page":"1135","last_page":"1145"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10018","display_name":"Advancements in Battery Materials","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10018","display_name":"Advancements in Battery Materials","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10179","display_name":"Supercapacitor Materials and Fabrication","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2504","display_name":"Electronic, Optical and Magnetic Materials"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/nitrogen-doped-graphene-oxide","display_name":"nitrogen-doped graphene oxide","score":0.9850000143051147},{"id":"https://openalex.org/keywords/lithium-ion-battery-anodes","display_name":"lithium-ion battery anodes","score":0.8569999933242798},{"id":"https://openalex.org/keywords/lithium-adsorption","display_name":"lithium adsorption","score":0.7329999804496765},{"id":"https://openalex.org/keywords/adsorption-energy","display_name":"adsorption energy","score":0.7490000128746033},{"id":"https://openalex.org/keywords/theoretical-specific-capacity","display_name":"theoretical specific capacity","score":0.8169999718666077},{"id":"https://openalex.org/keywords/open-circuit-voltage","display_name":"open-circuit voltage","score":0.8420000076293945},{"id":"https://openalex.org/keywords/lithium-dendrite-suppression","display_name":"lithium dendrite suppression","score":0.847000002861023},{"id":"https://openalex.org/keywords/structural-stability","display_name":"structural stability","score":0.8999999761581421},{"id":"https://openalex.org/keywords/oxygen-concentration","display_name":"oxygen concentration","score":0.42899999022483826}],"concepts":[{"id":"https://openalex.org/C89395315","wikidata":"https://www.wikidata.org/wiki/Q181232","display_name":"Anode","level":3,"score":0.8609508275985718},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.8473225235939026},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.7693702578544617},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.6068079471588135},{"id":"https://openalex.org/C2779851234","wikidata":"https://www.wikidata.org/wiki/Q50690","display_name":"Oxide","level":2,"score":0.5987817049026489},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5875937342643738},{"id":"https://openalex.org/C555008776","wikidata":"https://www.wikidata.org/wiki/Q267298","display_name":"Battery (electricity)","level":3,"score":0.5526618361473083},{"id":"https://openalex.org/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.5425025820732117},{"id":"https://openalex.org/C2779698641","wikidata":"https://www.wikidata.org/wiki/Q5309","display_name":"Graphite","level":2,"score":0.5418863892555237},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.4910106956958771},{"id":"https://openalex.org/C2779212583","wikidata":"https://www.wikidata.org/wiki/Q410707","display_name":"Graphite oxide","level":3,"score":0.4687179625034332},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.4678187072277069},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.4646873474121094},{"id":"https://openalex.org/C42360764","wikidata":"https://www.wikidata.org/wiki/Q83588","display_name":"Chemical engineering","level":1,"score":0.4628654420375824},{"id":"https://openalex.org/C57863236","wikidata":"https://www.wikidata.org/wiki/Q1130571","display_name":"Doping","level":2,"score":0.44628921151161194},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3372359275817871},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.17588213086128235},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16900384426116943},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.1664406657218933},{"id":"https://openalex.org/C49040817","wikidata":"https://www.wikidata.org/wiki/Q193091","display_name":"Optoelectronics","level":1,"score":0.13616198301315308},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.12407514452934265},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08766680955886841},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.07848146557807922},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1080/08927022.2020.1805115","doi":"https://doi.org/10.1080/08927022.2020.1805115","is_oa":false,"landing_page_url":"https://doi.org/10.1080/08927022.2020.1805115","pdf_url":null,"source":{"id":"https://openalex.org/S45504773","display_name":"Molecular Simulation","issn_l":"0892-7022","issn":["0892-7022","1026-7638","1029-0435"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Simulation","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.878000020980835}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W1486541100","https://openalex.org/W1949231392","https://openalex.org/W1977969388","https://openalex.org/W1981061654","https://openalex.org/W1981328210","https://openalex.org/W1981368803","https://openalex.org/W1985611774","https://openalex.org/W1991859775","https://openalex.org/W1994367947","https://openalex.org/W1995622101","https://openalex.org/W2007833519","https://openalex.org/W2014935324","https://openalex.org/W2022816463","https://openalex.org/W2028157562","https://openalex.org/W2032437915","https://openalex.org/W2033492269","https://openalex.org/W2037429351","https://openalex.org/W2051524139","https://openalex.org/W2051548216","https://openalex.org/W2058122340","https://openalex.org/W2065541554","https://openalex.org/W2065852943","https://openalex.org/W2074650663","https://openalex.org/W2075376523","https://openalex.org/W2077638740","https://openalex.org/W2078090101","https://openalex.org/W2082920122","https://openalex.org/W2088822991","https://openalex.org/W2091587267","https://openalex.org/W2095201883","https://openalex.org/W2098405475","https://openalex.org/W2117666989","https://openalex.org/W2118617310","https://openalex.org/W2124043346","https://openalex.org/W2124809651","https://openalex.org/W2126671291","https://openalex.org/W2132588442","https://openalex.org/W2161226322","https://openalex.org/W2230728100","https://openalex.org/W2233384148","https://openalex.org/W2299350385","https://openalex.org/W2313903159","https://openalex.org/W2315246605","https://openalex.org/W2328723295","https://openalex.org/W2329571866","https://openalex.org/W2332707434","https://openalex.org/W2338647007","https://openalex.org/W2342238991","https://openalex.org/W2488203315","https://openalex.org/W2611393244","https://openalex.org/W2753289235","https://openalex.org/W2945091284","https://openalex.org/W3007988013"],"related_works":["https://openalex.org/W2048462909","https://openalex.org/W2340354789","https://openalex.org/W4415601715","https://openalex.org/W4416725260","https://openalex.org/W2065541554","https://openalex.org/W4200360417","https://openalex.org/W4389235833","https://openalex.org/W4405590527","https://openalex.org/W4362637145","https://openalex.org/W2734738764"],"abstract_inverted_index":{"Since":[0],"high":[1,190],"capacity":[2,139],"small":[3],"rechargeable":[4],"ion":[5],"storage":[6],"batteries":[7,52],"are":[8,30,123],"greatly":[9],"required":[10],"due":[11],"to":[12,67,143,166,184],"the":[13,47,120,126,158,161,176],"increasing":[14],"development":[15],"of":[16,23,75,133,168],"mobile":[17],"technologies,":[18],"search":[19],"for":[20,46,50,54,174],"new":[21],"types":[22],"electrode":[24,106,127],"materials":[25,97,107,128,188],"with":[26,85,98,129,189],"superior":[27,109],"electrochemical":[28,73],"properties":[29,74],"being":[31],"explored.":[32],"From":[33],"its":[34,38],"synthesis,":[35],"graphene":[36,81],"and":[37,72,88,193],"derivatives":[39],"have":[40,92,117],"been":[41,65,93,141],"hypothesised":[42],"as":[43,95],"potential":[44],"candidates":[45],"anode":[48,96,187],"material":[49],"Li-ion":[51,195],"(LIB)":[53],"their":[55],"excellent":[56],"electronic":[57],"properties.":[58],"In":[59],"this":[60],"work,":[61],"first-principles":[62],"simulation":[63],"has":[64,140],"performed":[66],"investigate":[68],"structural,":[69],"electronic,":[70],"adsorption":[71,131],"LIB":[76],"where":[77],"three":[78,89,149],"different":[79],"nitrogen-doped":[80],"oxide":[82],"nanosheets":[83],"(NDGO),":[84],"one,":[86],"two":[87],"oxygen":[90],"atoms,":[91],"chosen":[94],"density":[99],"functional":[100],"theory":[101],"using":[102],"GGA-PBE":[103],"functional.":[104],"Our":[105,179],"predict":[108],"structural":[110,114,191],"stability":[111,192],"without":[112],"significant":[113],"deformation.":[115],"We":[116],"found":[118,142,165],"that":[119],"Li+":[121],"ions":[122],"adsorbed":[124],"on":[125],"favourable":[130],"energy":[132],"2.68":[134],"eV.":[135],"The":[136],"theoretical":[137],"specific":[138],"be":[144,167],"1150":[145],"mAh/g":[146],"which":[147,171],"is":[148,164,172],"times":[150],"higher":[151],"than":[152],"conventional":[153],"bulk":[154],"graphite.":[155],"Moreover,":[156],"during":[157],"lithiation":[159],"process,":[160],"open-circuit":[162],"voltage":[163],"2.19":[169],"V":[170],"benign":[173],"suppressing":[175],"dendrites":[177],"formation.":[178],"investigations":[180],"provide":[181],"an":[182],"indication":[183],"develop":[185],"better":[186],"high-capacity":[194],"batteries.":[196]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":8}],"updated_date":"2026-11-01T11:40:01.658920","created_date":"2020-08-21T00:00:00"}