乐胖代购免代理版

{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,6,4]],"date-time":"2024-06-04T00:14:18Z","timestamp":1717460058523},"reference-count":35,"publisher":"Wiley","issue":"19","license":[{"start":{"date-parts":[[2024,4,2]],"date-time":"2024-04-02T00:00:00Z","timestamp":1712016000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2024,7,15]]},"abstract":"Abstract<\/jats:title>This article describes a density functional theory (DFT) study to explore a bio\u2010inspired NiFe complex known for its experimental activity in electro\u2010reducing CO2<\/jats:sub> to CH4<\/jats:sub> when adsorbed on graphite. The coordination properties of the complex are investigated in isolated form and when physisorbed on a graphene surface. A comparative analysis of DFT approaches for surface modeling is conducted, utilizing either a finite graphene flake or a periodic carbon surface. Results reveal that the finite model effectively preserves all crucial properties. By examining predicted structures arising from CO2<\/jats:sub> insertion within the mono\u2010reduced NiFe species, whether isolated or adsorbed on the graphene flake, a potential species for subsequent electro\u2010reduction steps is proposed. Notably, the DFT study highlights two positive effects of complex adsorption: facile electron transfers between graphene and the complex, finely regulated by the complex state, and a lowering of the thermodynamic demand for CO2<\/jats:sub> insertion.<\/jats:p>","DOI":"10.1002\/jcc.27355","type":"journal-article","created":{"date-parts":[[2024,4,2]],"date-time":"2024-04-02T15:32:05Z","timestamp":1712071925000},"page":"1690-1696","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating the interplay between charge transfer and CO_{2<\/sub><\/scp> insertion in the adsorption of a NiFe<\/scp> catalyst for CO_{2<\/sub><\/scp> electroreduction on a graphite support through DFT<\/scp> computational approaches"],"prefix":"10.1002","volume":"45","author":[{"given":"Subash","family":"Arjunan","sequence":"first","affiliation":[{"name":"Universit\u00e9 Grenoble Alpes DCM, CNRS Grenoble France"},{"name":"Universit\u00e9 Grenoble Alpes CEA, CNRS, Grenoble INP, IRIG, SyMMES Grenoble France"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-8279-3010","authenticated-orcid":false,"given":"Joshua M.","family":"Sims","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Grenoble Alpes DCM, CNRS Grenoble France"},{"name":"ENSL CNRS, Lab Chim, UMR 5182 Lyon France"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-9415-198X","authenticated-orcid":false,"given":"Carole","family":"Duboc","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Grenoble Alpes DCM, CNRS Grenoble France"}]},{"ORCID":"http:\/\/orcid.org\/0000-0003-2008-1090","authenticated-orcid":false,"given":"Pascale","family":"Maldivi","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Grenoble Alpes CEA, CNRS, Grenoble INP, IRIG, SyMMES Grenoble France"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-1480-4451","authenticated-orcid":false,"given":"Anne","family":"Milet","sequence":"additional","affiliation":[{"name":"Universit\u00e9 Grenoble Alpes DCM, CNRS Grenoble France"}]}],"member":"311","published-online":{"date-parts":[[2024,4,2]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.2575"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b10425"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201808215"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.0c02002"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00209"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.9b01049"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202009191"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1002\/asia.202201232"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.0c00818"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsenergylett.8b02355"},{"key":"e_1_2_7_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00200"},{"key":"e_1_2_7_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.2c05522"},{"key":"e_1_2_7_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-02819-7"},{"key":"e_1_2_7_15_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-021-02788-z"},{"key":"e_1_2_7_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00256"},{"key":"e_1_2_7_17_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0004608"},{"key":"e_1_2_7_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"e_1_2_7_19_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"e_1_2_7_20_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.5090222"},{"key":"e_1_2_7_21_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268977000101561"},{"key":"e_1_2_7_22_1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0007045"},{"key":"e_1_2_7_23_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.1703"},{"key":"e_1_2_7_24_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.58.3641"},{"key":"e_1_2_7_25_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-005-0655-y"},{"key":"e_1_2_7_26_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268979709482119"},{"key":"e_1_2_7_27_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2770708"},{"key":"e_1_2_7_28_1","unstructured":"G. A.Zurkho Chemcraft.https:\/\/www.chemcraftprog.com"},{"key":"e_1_2_7_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25093"},{"key":"e_1_2_7_30_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3300064"},{"key":"e_1_2_7_31_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp011512i"},{"key":"e_1_2_7_32_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci5003729"},{"key":"e_1_2_7_33_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2023.1152500"},{"key":"e_1_2_7_34_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00678"},{"key":"e_1_2_7_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.trechm.2021.02.003"},{"key":"e_1_2_7_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202006988"}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.27355","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,3]],"date-time":"2024-06-03T15:30:10Z","timestamp":1717428610000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.27355"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,4,2]]},"references-count":35,"journal-issue":{"issue":"19","published-print":{"date-parts":[[2024,7,15]]}},"alternative-id":["10.1002\/jcc.27355"],"URL":"https:\/\/doi.org\/10.1002\/jcc.27355","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,4,2]]},"assertion":[{"value":"2023-12-25","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-03-14","order":1,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-04-02","order":2,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}}}