FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3170316933> ?p ?o ?g. }

• W3170316933 endingPage "3266" @default.
• W3170316933 startingPage "3257" @default.
• W3170316933 abstract "Abstract Transition metal nitrides (TMNs)‐based materials have attracted increasing attention in electrochemical nitrogen reduction reaction (eNRR) because of their unique structures and inherent electronic properties. However, the eNRR mechanism on such nitrogen contained catalysts is still unclear, for example, which part of the catalyst act as the active sites, and how to achieve the optimal efficiency is also challenging. In this work, a comprehensive study was conducted to unravel the reaction mechanisms of N 2 fixation on molybdenum nitride by using density functional theory (DFT) calculations. The activity and selectivity of eNRR on pristine (001) and (110) Mo 5 N 6 surfaces as well as few specific numbers of heteroatom‐anchored N‐terminated surfaces were all evaluated and compared. It was found that the Mo and N atoms on the pristine Mo 5 N 6 surface were both active for eNRR while following different pathways in mechanism. Moreover, the eNRR catalytic performance of Mo 5 N 6 could be further boosted by specific metal atoms anchoring, such as single atom, metal dimer, and heterodiatom pair. Finally, a full map of eNRR mechanism on pristine and metal atom‐decorated Mo 5 N 6 surfaces was illustrated. This work not only provides a fundamental understanding of eNRR mechanism on TMNs based materials but also offers powerful strategies towards the rational design of efficient NRR electrocatalysts." @default.
• W3170316933 created "2021-06-22" @default.
• W3170316933 creator A5052938805 @default.
• W3170316933 creator A5054842411 @default.
• W3170316933 creator A5056036725 @default.
• W3170316933 creator A5069490944 @default.
• W3170316933 creator A5074905864 @default.
• W3170316933 creator A5075862322 @default.
• W3170316933 creator A5082839443 @default.
• W3170316933 date "2021-06-28" @default.
• W3170316933 modified "2023-10-15" @default.
• W3170316933 title "Unravelling the Reaction Mechanisms of N₂ Fixation on Molybdenum Nitride: A Full DFT Study from the Pristine Surface to Heteroatom Anchoring" @default.
• W3170316933 cites W1981368803 @default.
• W3170316933 cites W2007395042 @default.
• W3170316933 cites W2020023668 @default.
• W3170316933 cites W2074527904 @default.
• W3170316933 cites W2083222334 @default.
• W3170316933 cites W2122427541 @default.
• W3170316933 cites W2150687058 @default.
• W3170316933 cites W2259863246 @default.
• W3170316933 cites W2401906193 @default.
• W3170316933 cites W2744886316 @default.
• W3170316933 cites W2777639606 @default.
• W3170316933 cites W2781135986 @default.
• W3170316933 cites W2788213189 @default.
• W3170316933 cites W2801905425 @default.
• W3170316933 cites W2803438242 @default.
• W3170316933 cites W2803544914 @default.
• W3170316933 cites W2811211297 @default.
• W3170316933 cites W2821679111 @default.
• W3170316933 cites W2892530092 @default.
• W3170316933 cites W2895283837 @default.
• W3170316933 cites W2902208074 @default.
• W3170316933 cites W2905180025 @default.
• W3170316933 cites W2913399789 @default.
• W3170316933 cites W2946199134 @default.
• W3170316933 cites W2947517642 @default.
• W3170316933 cites W2969888966 @default.
• W3170316933 cites W2982225284 @default.
• W3170316933 cites W2994628508 @default.
• W3170316933 cites W2998549400 @default.
• W3170316933 cites W2998736407 @default.
• W3170316933 cites W2999320565 @default.
• W3170316933 cites W2999589596 @default.
• W3170316933 cites W3014910700 @default.
• W3170316933 cites W3025152005 @default.
• W3170316933 cites W3030614241 @default.
• W3170316933 cites W3032252761 @default.
• W3170316933 cites W3037680657 @default.
• W3170316933 cites W3042335072 @default.
• W3170316933 cites W3048606076 @default.
• W3170316933 cites W3080479939 @default.
• W3170316933 cites W3095361762 @default.
• W3170316933 cites W3097036177 @default.
• W3170316933 cites W3116133194 @default.
• W3170316933 cites W3116235145 @default.
• W3170316933 cites W3151267290 @default.
• W3170316933 cites W4234729108 @default.
• W3170316933 doi "https://doi.org/10.1002/cssc.202101014" @default.
• W3170316933 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34121349" @default.
• W3170316933 hasPublicationYear "2021" @default.
• W3170316933 type Work @default.
• W3170316933 sameAs 3170316933 @default.
• W3170316933 citedByCount "16" @default.
• W3170316933 countsByYear W31703169332021 @default.
• W3170316933 countsByYear W31703169332022 @default.
• W3170316933 countsByYear W31703169332023 @default.
• W3170316933 crossrefType "journal-article" @default.
• W3170316933 hasAuthorship W3170316933A5052938805 @default.
• W3170316933 hasAuthorship W3170316933A5054842411 @default.
• W3170316933 hasAuthorship W3170316933A5056036725 @default.
• W3170316933 hasAuthorship W3170316933A5069490944 @default.
• W3170316933 hasAuthorship W3170316933A5074905864 @default.
• W3170316933 hasAuthorship W3170316933A5075862322 @default.
• W3170316933 hasAuthorship W3170316933A5082839443 @default.
• W3170316933 hasConcept C106773901 @default.
• W3170316933 hasConcept C147597530 @default.
• W3170316933 hasConcept C147789679 @default.
• W3170316933 hasConcept C152365726 @default.
• W3170316933 hasConcept C161790260 @default.
• W3170316933 hasConcept C171250308 @default.
• W3170316933 hasConcept C17525397 @default.
• W3170316933 hasConcept C178790620 @default.
• W3170316933 hasConcept C179104552 @default.
• W3170316933 hasConcept C185592680 @default.
• W3170316933 hasConcept C191897082 @default.
• W3170316933 hasConcept C192562407 @default.
• W3170316933 hasConcept C194760766 @default.
• W3170316933 hasConcept C20950531 @default.
• W3170316933 hasConcept C2779227376 @default.
• W3170316933 hasConcept C2779546866 @default.
• W3170316933 hasConcept C2780378348 @default.
• W3170316933 hasConcept C52859227 @default.
• W3170316933 hasConcept C544153396 @default.
• W3170316933 hasConcept C549387045 @default.
• W3170316933 hasConcept C65024703 @default.
• W3170316933 hasConceptScore W3170316933C106773901 @default.
• W3170316933 hasConceptScore W3170316933C147597530 @default.

• next