{"id":"https://openalex.org/W1990268192","doi":"https://doi.org/10.1063/1.4759235","title":"Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction","display_name":"Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction","publication_year":2012,"publication_date":"2012-10-15","ids":{"openalex":"https://openalex.org/W1990268192","doi":"https://doi.org/10.1063/1.4759235","mag":"1990268192"},"language":"en","primary_location":{"id":"doi:10.1063/1.4759235","doi":"https://doi.org/10.1063/1.4759235","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.4759235","pdf_url":null,"source":{"id":"https://openalex.org/S187991544","display_name":"Journal of Applied Physics","issn_l":"0021-8979","issn":["0021-8979","1089-7550","1520-8850"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Physics","raw_type":"journal-article"},"volume":null,"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/A5100412590","display_name":"Hongyu Zhang","orcid":"https://orcid.org/0000-0002-0219-3948","observed_orcids":["https://orcid.org/0000-0002-0219-3948"]},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongyu Zhang","raw_affiliation_strings":["East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079805254","display_name":"Mingwen Zhao","orcid":"https://orcid.org/0000-0002-7583-9682","observed_orcids":["https://orcid.org/0000-0002-7583-9682"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I4391768157","display_name":"State Key Laboratory of Crystal Materials","ror":"https://ror.org/01jjraa45","country_code":"CN","type":"facility","lineage":["https://openalex.org/I154099455","https://openalex.org/I4391768157"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mingwen Zhao","raw_affiliation_strings":["Shandong University 2 School of Physics and State Key Laboratory of Crystal Materials, , Jinan, 250100 Shandong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shandong University 2 School of Physics and State Key Laboratory of Crystal Materials, , Jinan, 250100 Shandong, China","institution_ids":["https://openalex.org/I154099455","https://openalex.org/I4391768157"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080711528","display_name":"Hongxia Bu","orcid":"https://orcid.org/0000-0001-9307-9747","observed_orcids":["https://orcid.org/0000-0001-9307-9747"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I4391768157","display_name":"State Key Laboratory of Crystal Materials","ror":"https://ror.org/01jjraa45","country_code":"CN","type":"facility","lineage":["https://openalex.org/I154099455","https://openalex.org/I4391768157"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongxia Bu","raw_affiliation_strings":["Shandong University 2 School of Physics and State Key Laboratory of Crystal Materials, , Jinan, 250100 Shandong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shandong University 2 School of Physics and State Key Laboratory of Crystal Materials, , Jinan, 250100 Shandong, China","institution_ids":["https://openalex.org/I154099455","https://openalex.org/I4391768157"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103020504","display_name":"Xiujie He","orcid":"https://orcid.org/0009-0004-9066-4990","observed_orcids":["https://orcid.org/0009-0004-9066-4990"]},"institutions":[{"id":"https://openalex.org/I154099455","display_name":"Shandong University","ror":"https://ror.org/0207yh398","country_code":"CN","type":"education","lineage":["https://openalex.org/I154099455"]},{"id":"https://openalex.org/I4391768157","display_name":"State Key Laboratory of Crystal Materials","ror":"https://ror.org/01jjraa45","country_code":"CN","type":"facility","lineage":["https://openalex.org/I154099455","https://openalex.org/I4391768157"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiujie He","raw_affiliation_strings":["Shandong University 2 School of Physics and State Key Laboratory of Crystal Materials, , Jinan, 250100 Shandong, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shandong University 2 School of Physics and State Key Laboratory of Crystal Materials, , Jinan, 250100 Shandong, China","institution_ids":["https://openalex.org/I154099455","https://openalex.org/I4391768157"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100671192","display_name":"Meng Zhang","orcid":"https://orcid.org/0000-0002-8217-042X","observed_orcids":["https://orcid.org/0000-0002-8217-042X","https://orcid.org/0009-0000-9139-5690","https://orcid.org/0009-0004-4245-1683","https://orcid.org/0009-0009-8319-3744"]},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Meng Zhang","raw_affiliation_strings":["East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036818537","display_name":"Lixia Zhao","orcid":"https://orcid.org/0000-0003-4567-7747","observed_orcids":["https://orcid.org/0000-0003-4567-7747"]},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lixia Zhao","raw_affiliation_strings":["East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100996781","display_name":"You-Hua Luo","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Youhua Luo","raw_affiliation_strings":["East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"East China University of Science and Technology 1 Department of Physics, , Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":2.8685,"has_fulltext":false,"cited_by_count":80,"citation_normalized_percentile":{"value":0.91717455,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":99},"biblio":{"volume":"112","issue":"8","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10811","display_name":"Hydrogen Storage and Materials","score":0.9984999895095825,"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"}},"topics":[{"id":"https://openalex.org/T10811","display_name":"Hydrogen Storage and Materials","score":0.9984999895095825,"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"}},{"id":"https://openalex.org/T10083","display_name":"Graphene research and applications","score":0.0003000000142492354,"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"}},{"id":"https://openalex.org/T10096","display_name":"Metal-Organic Frameworks: Synthesis and Applications","score":0.0,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/graphyne","display_name":"graphyne","score":0.9020000100135803},{"id":"https://openalex.org/keywords/lithium-decoration","display_name":"lithium decoration","score":0.6980000138282776},{"id":"https://openalex.org/keywords/hydrogen-storage","display_name":"hydrogen storage","score":0.9789999723434448},{"id":"https://openalex.org/keywords/hydrogen-adsorption","display_name":"hydrogen adsorption","score":0.8629999756813049},{"id":"https://openalex.org/keywords/lithium-doping","display_name":"lithium doping","score":0.5870000123977661},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.7950000166893005},{"id":"https://openalex.org/keywords/carbon-allotropes","display_name":"carbon allotropes","score":0.7360000014305115},{"id":"https://openalex.org/keywords/porous-carbon","display_name":"porous carbon","score":0.4099999964237213},{"id":"https://openalex.org/keywords/storage-capacity","display_name":"storage capacity","score":0.44200000166893005}],"concepts":[{"id":"https://openalex.org/C2777449259","wikidata":"https://www.wikidata.org/wiki/Q419932","display_name":"Graphyne","level":3,"score":0.9979994297027588},{"id":"https://openalex.org/C68044625","wikidata":"https://www.wikidata.org/wiki/Q1203442","display_name":"Hydrogen storage","level":3,"score":0.8811100721359253},{"id":"https://openalex.org/C512968161","wikidata":"https://www.wikidata.org/wiki/Q556","display_name":"Hydrogen","level":2,"score":0.6060440540313721},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5884501338005066},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.5842987298965454},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.5800477266311646},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.4314950704574585},{"id":"https://openalex.org/C140205800","wikidata":"https://www.wikidata.org/wiki/Q5860","display_name":"Carbon fibers","level":3,"score":0.4129686653614044},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.33443892002105713},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.28369712829589844},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.14471566677093506},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11612144112586975},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.09829524159431458},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.07927367091178894},{"id":"https://openalex.org/C104779481","wikidata":"https://www.wikidata.org/wiki/Q50707","display_name":"Composite number","level":2,"score":0.05334097146987915}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1063/1.4759235","doi":"https://doi.org/10.1063/1.4759235","is_oa":false,"landing_page_url":"https://doi.org/10.1063/1.4759235","pdf_url":null,"source":{"id":"https://openalex.org/S187991544","display_name":"Journal of Applied Physics","issn_l":"0021-8979","issn":["0021-8979","1089-7550","1520-8850"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-100","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320257","host_organization_name":"American Institute of Physics","host_organization_lineage":["https://openalex.org/P4310320257"],"host_organization_lineage_names":["American Institute of Physics"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Applied Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.75}],"study_designs":[],"awards":[{"id":"https://openalex.org/G3631112746","display_name":"C/SiC\u7eb3\u7c73\u7ba1\u5f02\u8d28\u7ed3\u548c\u91cf\u5b50\u70b9\u7684\u754c\u9762\u7ed3\u6784\u53ca\u7535\u5b50\u7279\u6027\u7684\u7406\u8bba\u7814\u7a76","funder_award_id":"10974119","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":37,"referenced_works":["https://openalex.org/W1963911096","https://openalex.org/W1965752441","https://openalex.org/W1966750682","https://openalex.org/W1967883617","https://openalex.org/W1973199482","https://openalex.org/W1977921326","https://openalex.org/W1978765161","https://openalex.org/W1981432390","https://openalex.org/W1981897786","https://openalex.org/W1986465188","https://openalex.org/W1992066017","https://openalex.org/W1995506363","https://openalex.org/W2009965280","https://openalex.org/W2010066072","https://openalex.org/W2010302721","https://openalex.org/W2012925652","https://openalex.org/W2014478656","https://openalex.org/W2021774258","https://openalex.org/W2028974692","https://openalex.org/W2048116550","https://openalex.org/W2049079467","https://openalex.org/W2050315976","https://openalex.org/W2054184832","https://openalex.org/W2060594493","https://openalex.org/W2068655610","https://openalex.org/W2072539654","https://openalex.org/W2074601678","https://openalex.org/W2076633708","https://openalex.org/W2088837552","https://openalex.org/W2090329145","https://openalex.org/W2107473707","https://openalex.org/W2140479136","https://openalex.org/W2159543876","https://openalex.org/W2307653205","https://openalex.org/W2320597467","https://openalex.org/W2326292691","https://openalex.org/W3105146662"],"related_works":["https://openalex.org/W2321774061","https://openalex.org/W2006853915","https://openalex.org/W2006274983","https://openalex.org/W2005083714","https://openalex.org/W3082415382","https://openalex.org/W3128892035","https://openalex.org/W1999250550","https://openalex.org/W1994865050","https://openalex.org/W3048155924","https://openalex.org/W7162706487"],"abstract_inverted_index":{"Graphyne,":[0],"consisting":[1],"of":[2,12,30,48,53,63,90,105,120,152],"sp-":[3],"and":[4,86],"sp2-hybridized":[5],"carbon":[6,13],"atoms,":[7],"is":[8,138],"a":[9,17,34,83,91,116,165],"new":[10],"member":[11],"allotropes":[14],"which":[15,56],"has":[16],"natural":[18],"porous":[19],"structure.":[20],"Here,":[21],"we":[22],"report":[23],"our":[24],"first-principles":[25],"calculations":[26],"on":[27,82,87,102,143],"the":[28,44,61,68,159],"possibility":[29],"Li-decorated":[31,92,160],"graphyne":[32,49,93,137,161],"as":[33,136,164],"hydrogen":[35,45,117,125,168],"storage":[36,46,118,126,169],"medium.":[37,170],"We":[38],"predict":[39],"that":[40,52,158],"Li-doping":[41],"significantly":[42],"enhances":[43],"ability":[47],"compared":[50],"to":[51,60,74,115,132],"pristine":[54],"graphyne,":[55,106],"can":[57,109,128,162],"be":[58,129],"attributed":[59],"polarization":[62],"H2":[64,78,112],"molecules":[65,79],"induced":[66],"by":[67,140],"charge":[69],"transfer":[70],"from":[71],"Li":[72,98,108,141],"atoms":[73,99,142],"graphyne.":[75],"The":[76,124,155],"favorite":[77],"adsorption":[80],"configurations":[81],"single":[84],"side":[85,104],"both":[88,144],"sides":[89],"layer":[94],"are":[95,100],"determined.":[96],"When":[97],"adsorbed":[101],"one":[103],"each":[107],"bind":[110],"four":[111],"molecules,":[113],"corresponding":[114],"capacity":[119,127,167],"9.26":[121],"wt.":[122,134],"%.":[123],"further":[130],"improved":[131],"15.15":[133],"%":[135],"decorated":[139],"sides,":[145],"with":[146],"an":[147],"optimal":[148],"average":[149],"binding":[150],"energy":[151],"0.226":[153],"eV/H2.":[154],"results":[156],"show":[157],"serve":[163],"high":[166]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":1}],"updated_date":"2026-11-06T12:05:46.655746","created_date":"2016-06-24T00:00:00"}
