{"id":"https://openalex.org/W7214478261","doi":"https://doi.org/10.1007/s00894-026-06969-0","title":"Study on the catalytic performance of theoretical design series single-atom transition metal-doped TM-N3S-PC catalysts for electrochemical synthesis of NH3","display_name":"Study on the catalytic performance of theoretical design series single-atom transition metal-doped TM-N3S-PC catalysts for electrochemical synthesis of NH3","publication_year":2026,"publication_date":"2026-09-26","ids":{"openalex":"https://openalex.org/W7214478261","doi":"https://doi.org/10.1007/s00894-026-06969-0","pmid":"https://pubmed.ncbi.nlm.nih.gov/42799787"},"language":"en","primary_location":{"id":"doi:10.1007/s00894-026-06969-0","doi":"https://doi.org/10.1007/s00894-026-06969-0","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-026-06969-0","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Modeling","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5152958450","display_name":"Yajie Pan","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yajie Pan","raw_affiliation_strings":["College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China","institution_ids":["https://openalex.org/I63354593"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121559645","display_name":"XiaoJuan Liang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaojuan Liang","raw_affiliation_strings":["College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China","institution_ids":["https://openalex.org/I63354593"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100302342","display_name":"Mian Yang","orcid":"https://orcid.org/0009-0005-7953-8907","observed_orcids":["https://orcid.org/0009-0005-7953-8907"]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mian Yang","raw_affiliation_strings":["Commercial College, Sichuan Normal University, Chengdu, 610068, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Commercial College, Sichuan Normal University, Chengdu, 610068, China","institution_ids":["https://openalex.org/I63354593"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5153001078","display_name":"Xiangyang Liu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiangyang Liu","raw_affiliation_strings":["College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China","institution_ids":["https://openalex.org/I63354593"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5152973892","display_name":"Jiajia Yang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiajia Yang","raw_affiliation_strings":["College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China","institution_ids":["https://openalex.org/I63354593"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5121554285","display_name":"DongHui Xu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Donghui Xu","raw_affiliation_strings":["College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China. 2022326060011@stu.scu.edu.cn"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China. 2022326060011@stu.scu.edu.cn","institution_ids":["https://openalex.org/I63354593"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049163050","display_name":"Liuxia Liu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I63354593","display_name":"Sichuan Normal University","ror":"https://ror.org/043dxc061","country_code":"CN","type":"education","lineage":["https://openalex.org/I63354593"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Liuxia Liu","raw_affiliation_strings":["College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China. llx@sicnu.edu.cn"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Chemistry and Material Science, Sichuan Normal University, Chengdu, 610068, China. llx@sicnu.edu.cn","institution_ids":["https://openalex.org/I63354593"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5049163050","https://openalex.org/A5121554285"],"corresponding_institution_ids":["https://openalex.org/I63354593"],"apc_list":{"value":4290,"currency":"USD","value_usd":4290},"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.0,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"32","issue":"10","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12112","display_name":"Ammonia Synthesis and Nitrogen Reduction","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T12112","display_name":"Ammonia Synthesis and Nitrogen Reduction","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/1503","display_name":"Catalysis"},"field":{"id":"https://openalex.org/fields/15","display_name":"Chemical Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10030","display_name":"Electrocatalysts for Energy Conversion","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11784","display_name":"CO2 Reduction Techniques and Catalysts","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2105","display_name":"Renewable Energy, Sustainability and the Environment"},"field":{"id":"https://openalex.org/fields/21","display_name":"Energy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/electrocatalytic-nitrogen-reduction","display_name":"electrochemical nitrogen reduction","score":0.9169999957084656},{"id":"https://openalex.org/keywords/ammonia-synthesis","display_name":"ammonia synthesis","score":0.9850000143051147},{"id":"https://openalex.org/keywords/single-atom-catalysts","display_name":"single-atom catalysts","score":0.9079999923706055},{"id":"https://openalex.org/keywords/transition-metal-doping","display_name":"transition metal doping","score":0.7960000038146973},{"id":"https://openalex.org/keywords/electrocatalytic-mechanism","display_name":"electrocatalytic mechanism","score":0.6000000238418579},{"id":"https://openalex.org/keywords/hydrogen-adsorption","display_name":"hydrogen adsorption","score":0.5960000157356262},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.7630000114440918},{"id":"https://openalex.org/keywords/catalyst-stability","display_name":"catalyst stability","score":0.7260000109672546},{"id":"https://openalex.org/keywords/van-der-waals-corrections","display_name":"van der Waals corrections","score":0.8159999847412109}],"concepts":[{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.7752000093460083},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6931999921798706},{"id":"https://openalex.org/C126061179","wikidata":"https://www.wikidata.org/wiki/Q189627","display_name":"van der Waals force","level":3,"score":0.65829998254776},{"id":"https://openalex.org/C150394285","wikidata":"https://www.wikidata.org/wiki/Q180254","display_name":"Adsorption","level":2,"score":0.6324999928474426},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.5615000128746033},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5038999915122986},{"id":"https://openalex.org/C52859227","wikidata":"https://www.wikidata.org/wiki/Q7877","display_name":"Electrochemistry","level":3,"score":0.5008000135421753},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4749000072479248},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4564000070095062},{"id":"https://openalex.org/C188198153","wikidata":"https://www.wikidata.org/wiki/Q1613840","display_name":"Limiting","level":2,"score":0.4489000141620636},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.43709999322891235},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.40220001339912415},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.3862000107765198},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.38519999384880066},{"id":"https://openalex.org/C2776382133","wikidata":"https://www.wikidata.org/wiki/Q4087","display_name":"Ammonia","level":2,"score":0.38029998540878296},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3589000105857849},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.3458000123500824},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.3334999978542328},{"id":"https://openalex.org/C15752686","wikidata":"https://www.wikidata.org/wiki/Q901171","display_name":"Selective catalytic reduction","level":3,"score":0.3294000029563904},{"id":"https://openalex.org/C89031862","wikidata":"https://www.wikidata.org/wiki/Q906964","display_name":"Transition state","level":3,"score":0.3215000033378601},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.31209999322891235},{"id":"https://openalex.org/C537208039","wikidata":"https://www.wikidata.org/wiki/Q627","display_name":"Nitrogen","level":2,"score":0.29789999127388},{"id":"https://openalex.org/C111335779","wikidata":"https://www.wikidata.org/wiki/Q3454686","display_name":"Reduction (mathematics)","level":2,"score":0.2879999876022339},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.287200003862381},{"id":"https://openalex.org/C117626034","wikidata":"https://www.wikidata.org/wiki/Q26336","display_name":"Electrostatics","level":2,"score":0.2775000035762787},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.275299996137619},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.27390000224113464},{"id":"https://openalex.org/C179104552","wikidata":"https://www.wikidata.org/wiki/Q11165","display_name":"Inorganic chemistry","level":1,"score":0.27230000495910645},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2599000036716461},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.2549999952316284}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1007/s00894-026-06969-0","doi":"https://doi.org/10.1007/s00894-026-06969-0","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s00894-026-06969-0","pdf_url":null,"source":{"id":"https://openalex.org/S113170167","display_name":"Journal of Molecular Modeling","issn_l":"0948-5023","issn":["0948-5023","1610-2940"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","medline","norway-1","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Modeling","raw_type":"journal-article"},{"id":"pmid:42799787","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/42799787","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of molecular modeling","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":88,"referenced_works":["https://openalex.org/W1974801467","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W2007395042","https://openalex.org/W2044591029","https://openalex.org/W2060023027","https://openalex.org/W2070174814","https://openalex.org/W2083222334","https://openalex.org/W2100122241","https://openalex.org/W2460396937","https://openalex.org/W2744886316","https://openalex.org/W2768089236","https://openalex.org/W2796712129","https://openalex.org/W2883791491","https://openalex.org/W2885262866","https://openalex.org/W2886846632","https://openalex.org/W2909267103","https://openalex.org/W2960389812","https://openalex.org/W2974326902","https://openalex.org/W2982688608","https://openalex.org/W2990362913","https://openalex.org/W2995041782","https://openalex.org/W2997026904","https://openalex.org/W3007426802","https://openalex.org/W3007938184","https://openalex.org/W3008818269","https://openalex.org/W3020440826","https://openalex.org/W3022499751","https://openalex.org/W3026164158","https://openalex.org/W3033246058","https://openalex.org/W3035738108","https://openalex.org/W3040832579","https://openalex.org/W3082376625","https://openalex.org/W3091293641","https://openalex.org/W3110578111","https://openalex.org/W3122725198","https://openalex.org/W3126410713","https://openalex.org/W3128838342","https://openalex.org/W3129089502","https://openalex.org/W3149441680","https://openalex.org/W3167998985","https://openalex.org/W3194889275","https://openalex.org/W3198357258","https://openalex.org/W3210881315","https://openalex.org/W4200379777","https://openalex.org/W4214906575","https://openalex.org/W4220668389","https://openalex.org/W4281256830","https://openalex.org/W4286560855","https://openalex.org/W4292212734","https://openalex.org/W4296552504","https://openalex.org/W4307342527","https://openalex.org/W4308745033","https://openalex.org/W4309367996","https://openalex.org/W4309487655","https://openalex.org/W4311740776","https://openalex.org/W4313367282","https://openalex.org/W4313479880","https://openalex.org/W4317838303","https://openalex.org/W4321033156","https://openalex.org/W4321113851","https://openalex.org/W4321493102","https://openalex.org/W4322617798","https://openalex.org/W4324018589","https://openalex.org/W4376620046","https://openalex.org/W4384297742","https://openalex.org/W4385553340","https://openalex.org/W4385874651","https://openalex.org/W4386820214","https://openalex.org/W4387703717","https://openalex.org/W4388793188","https://openalex.org/W4389333801","https://openalex.org/W4390616003","https://openalex.org/W4390702283","https://openalex.org/W4390766525","https://openalex.org/W4391751653","https://openalex.org/W4392185203","https://openalex.org/W4393093525","https://openalex.org/W4393621798","https://openalex.org/W4400005161","https://openalex.org/W4402305073","https://openalex.org/W4405795555","https://openalex.org/W4406199632","https://openalex.org/W4410404233","https://openalex.org/W4411521535","https://openalex.org/W4413718945","https://openalex.org/W7117545430","https://openalex.org/W7164025431"],"related_works":["https://openalex.org/W4415829830","https://openalex.org/W7128293393","https://openalex.org/W4313479880","https://openalex.org/W4407696846","https://openalex.org/W4399916445","https://openalex.org/W7126373737","https://openalex.org/W3211498479","https://openalex.org/W4226136457","https://openalex.org/W2932830081","https://openalex.org/W7167270314"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2026-09-27T00:00:00"}