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10.1002/cphc.202500225 http://scihub22266oqcxt.onion/10.1002/cphc.202500225 41319345!?!41319345 Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=41319345&cmd=llinks): Failed to open stream: HTTP request failed! HTTP/1.1 429 Too Many Requests in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 215       Chemphyschem 2025 ; ? (?): e202500225 Nephropedia Template TP {{tp|p=41319345|t=2025. Screening Janus-2H-WSSe with Adsorbed Transition Metals as Efficient Catalyst for Nitrogen Reduction Reaction |pdf=|usr=}}{{41319345}} gab.com Text Screening Janus-2H-WSSe with Adsorbed Transition Metals as Efficient Catalyst for Nitrogen Reduction Reaction JO: Chemphyschem http://www.kidney.de/pget.php?&tw=1&pmid=41319345 #FOAvip Electrocatalytic nitrogen reduction reaction (NRR) provides a promising strategy for effective nitrogen fixation under mild conditions. Herein, structural stability and NRR catalytic activity of 29 transition metal (TM, Sc-Hg) atoms adsorbed Janus 2H-WSSe monolayers are studied using the first-principles calculations. Six screened TM@S/Se-WSSe (TM = Os, Re) and TM@Se-WSSe (TM = Ir, Mo) systems are considered promising single-atom catalysts (SACs) due to low limiting potential (-0.36 to -0.73 V) and high Faradaic efficiency (FE > 90.61%). High catalytic activity arises from the donation and back-donation mechanisms between the empty/unoccupied TM-d orbitals and the bonding/antibonding N(2)-p orbitals, which significantly promote the activation of N(2) and the charge transfer in the subsequent hydrogenation reactions. In addition, the catalytic activity trend of the screened TM@WSSe systems is further analyzed by four descriptors (DeltaG(*NNH), DeltaG(*NH2), DeltaG(*N), and phi). The high activity can be achieved by individually tuning DeltaG(*NH2) or DeltaG(*NNH). Meanwhile, the TM@WSSe with DeltaG(*N) = -1.38 eV and phi = 6 exhibits the best catalytic activity. The results provide insights into designing efficient nitrogen fixation electrocatalysts. Twit Text FOAVip Screening Janus-2H-WSSe with Adsorbed Transition Metals as Efficient Catalyst for Nitrogen Reduction Reaction ????Chemphyschem http://www.kidney.de/pget.php?&tw=1&pmid=41319345 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=41319345 #FOAvip English Wikipedia <ref>{{Cite pmid|41319345}}</ref> Screening Janus-2H-WSSe with Adsorbed Transition Metals as Efficient Catalyst for Nitrogen Reduction Reaction #MMPMID41319345 Wu H; Zhang H; Zhao L; An Y Chemphyschem 2025[Nov]; ? (?): e202500225 PMID41319345show ga Electrocatalytic nitrogen reduction reaction (NRR) provides a promising strategy for effective nitrogen fixation under mild conditions. Herein, structural stability and NRR catalytic activity of 29 transition metal (TM, Sc-Hg) atoms adsorbed Janus 2H-WSSe monolayers are studied using the first-principles calculations. Six screened TM@S/Se-WSSe (TM = Os, Re) and TM@Se-WSSe (TM = Ir, Mo) systems are considered promising single-atom catalysts (SACs) due to low limiting potential (-0.36 to -0.73 V) and high Faradaic efficiency (FE > 90.61%). High catalytic activity arises from the donation and back-donation mechanisms between the empty/unoccupied TM-d orbitals and the bonding/antibonding N(2)-p orbitals, which significantly promote the activation of N(2) and the charge transfer in the subsequent hydrogenation reactions. In addition, the catalytic activity trend of the screened TM@WSSe systems is further analyzed by four descriptors (DeltaG(*NNH), DeltaG(*NH2), DeltaG(*N), and phi). The high activity can be achieved by individually tuning DeltaG(*NH2) or DeltaG(*NNH). Meanwhile, the TM@WSSe with DeltaG(*N) = -1.38 eV and phi = 6 exhibits the best catalytic activity. The results provide insights into designing efficient nitrogen fixation electrocatalysts. ?Screening Janus-2H-WSSe with Adsorbed Transition Metals as Efficient C(epmc).pdf DeepDyve Pubget Overpricing