Matches in SemOpenAlex for { <https://semopenalex.org/work/W4288070333> ?p ?o ?g. }
- W4288070333 endingPage "154380" @default.
- W4288070333 startingPage "154380" @default.
- W4288070333 abstract "Development of high-performance and eco-friendly electrocatalysts for N2 reduction to NH3 is receiving considerable attention. Here the nitrogen reduction reaction (NRR) on the newly-reported 2D-Fe2C12 materials has been intensively investigated using density functional theory (DFT). We found that the 2D-Fe2C12 monolayer with atomically dispersed Fe atoms on the same side, denoted as 1s-Fe2C12, possessing high activity and selectivity toward NRR due to the cooperative interaction of two adjacent individual Fe active sites. The NRR channel starting from the bridge-on adsorbed configuration *N-*N has a low onset potential of −0.58 V, and this value could be further reduced to −0.40 V by including the solvation effect. The relatively large energy differences of ∼−0.3 eV for ΔG(*N2)-ΔG(*H) and the almost neutral value for ΔG(*H)-ΔG(*N2→*N-*NH) guarantee the high selectivity for NRR on 1s-Fe2C12. These findings suggest that 1s-Fe2C12 should have great potential for the design of highly efficient electrocatalysts for NRR." @default.
- W4288070333 created "2022-07-28" @default.
- W4288070333 creator A5039967116 @default.
- W4288070333 creator A5040290579 @default.
- W4288070333 creator A5050605560 @default.
- W4288070333 creator A5052474888 @default.
- W4288070333 creator A5075889094 @default.
- W4288070333 creator A5086443865 @default.
- W4288070333 date "2022-11-01" @default.
- W4288070333 modified "2023-10-17" @default.
- W4288070333 title "High-density Fe single atoms anchored on 2D-Fe2C12 monolayer materials for N2 reduction to NH3 with high activity and selectivity" @default.
- W4288070333 cites W1970127494 @default.
- W4288070333 cites W1981368803 @default.
- W4288070333 cites W2016632908 @default.
- W4288070333 cites W2036113194 @default.
- W4288070333 cites W2052637367 @default.
- W4288070333 cites W2059503811 @default.
- W4288070333 cites W2059804857 @default.
- W4288070333 cites W2060023027 @default.
- W4288070333 cites W2079105963 @default.
- W4288070333 cites W2083222334 @default.
- W4288070333 cites W2092157292 @default.
- W4288070333 cites W2110561809 @default.
- W4288070333 cites W2120700991 @default.
- W4288070333 cites W2122427541 @default.
- W4288070333 cites W2156809317 @default.
- W4288070333 cites W2162393583 @default.
- W4288070333 cites W2167035995 @default.
- W4288070333 cites W2230728100 @default.
- W4288070333 cites W2317285376 @default.
- W4288070333 cites W2326264304 @default.
- W4288070333 cites W2339336236 @default.
- W4288070333 cites W2404097626 @default.
- W4288070333 cites W2460396937 @default.
- W4288070333 cites W2514371398 @default.
- W4288070333 cites W2744886316 @default.
- W4288070333 cites W2784735527 @default.
- W4288070333 cites W2800077108 @default.
- W4288070333 cites W2801458927 @default.
- W4288070333 cites W2803313913 @default.
- W4288070333 cites W2805563858 @default.
- W4288070333 cites W2811283851 @default.
- W4288070333 cites W2821679111 @default.
- W4288070333 cites W2895283837 @default.
- W4288070333 cites W2899933645 @default.
- W4288070333 cites W2900226406 @default.
- W4288070333 cites W2903862116 @default.
- W4288070333 cites W2911799114 @default.
- W4288070333 cites W2917594821 @default.
- W4288070333 cites W2949534939 @default.
- W4288070333 cites W2964028581 @default.
- W4288070333 cites W2969888966 @default.
- W4288070333 cites W2972808271 @default.
- W4288070333 cites W2973141153 @default.
- W4288070333 cites W2990060926 @default.
- W4288070333 cites W2990994257 @default.
- W4288070333 cites W2991988635 @default.
- W4288070333 cites W2999584513 @default.
- W4288070333 cites W3007099140 @default.
- W4288070333 cites W3008818269 @default.
- W4288070333 cites W3015747383 @default.
- W4288070333 cites W3018422399 @default.
- W4288070333 cites W3023466813 @default.
- W4288070333 cites W3030589897 @default.
- W4288070333 cites W3080479939 @default.
- W4288070333 cites W3082774535 @default.
- W4288070333 cites W3084383103 @default.
- W4288070333 cites W3093943197 @default.
- W4288070333 cites W3097598502 @default.
- W4288070333 cites W3099188858 @default.
- W4288070333 cites W3101544822 @default.
- W4288070333 cites W3104452568 @default.
- W4288070333 cites W3111437722 @default.
- W4288070333 cites W3111953670 @default.
- W4288070333 cites W3117491465 @default.
- W4288070333 cites W3117855094 @default.
- W4288070333 cites W3128498846 @default.
- W4288070333 cites W3130178323 @default.
- W4288070333 cites W3132688281 @default.
- W4288070333 cites W3134051900 @default.
- W4288070333 cites W3151802448 @default.
- W4288070333 cites W3161887101 @default.
- W4288070333 cites W3163729218 @default.
- W4288070333 cites W3164353204 @default.
- W4288070333 cites W3168473771 @default.
- W4288070333 cites W3212787019 @default.
- W4288070333 doi "https://doi.org/10.1016/j.apsusc.2022.154380" @default.
- W4288070333 hasPublicationYear "2022" @default.
- W4288070333 type Work @default.
- W4288070333 citedByCount "2" @default.
- W4288070333 countsByYear W42880703332023 @default.
- W4288070333 crossrefType "journal-article" @default.
- W4288070333 hasAuthorship W4288070333A5039967116 @default.
- W4288070333 hasAuthorship W4288070333A5040290579 @default.
- W4288070333 hasAuthorship W4288070333A5050605560 @default.
- W4288070333 hasAuthorship W4288070333A5052474888 @default.
- W4288070333 hasAuthorship W4288070333A5075889094 @default.
- W4288070333 hasAuthorship W4288070333A5086443865 @default.