Matches in SemOpenAlex for { <https://semopenalex.org/work/W4289922504> ?p ?o ?g. }
- W4289922504 endingPage "10010" @default.
- W4289922504 startingPage "10003" @default.
- W4289922504 abstract "The electrochemical nitrogen reduction reaction (eNRR) offers the possibility of ammonia synthesis under mild conditions; however, it suffers from low yields, a competing hydrogen evolution reaction pathway, and hydrogen poisoning. We present a systematic approach toward screening single atom catalysts (SACs) for the eNRR, by focusing on key parameters computed from density functional theory and relationships between them. We illustrate this by application to 66 model catalysts of the types, TM-Pc, TM-N X C Y , and TM-N3, where TM is a 3d transition metal or molybdenum. We identified the best SACs as Sc-Pc, Cr-N4, Mn-Pc, and Fe-N2C2; these show eNRR selectivity over the HER and no hydrogen poisoning. The catalysts are identified through multi-parameter optimization which includes the condition of hydrogen poisoning. We propose a new electronic descriptor Oval, the valence electron occupancy of the metal center that exhibits a volcano-type relationship with eNRR overpotential. Our multi-parameter optimization approach can be mapped onto a simple graphical construction to find the best catalyst for the eNRR over the HER and hydrogen poisoning." @default.
- W4289922504 created "2022-08-06" @default.
- W4289922504 creator A5028088995 @default.
- W4289922504 creator A5033080549 @default.
- W4289922504 creator A5064126081 @default.
- W4289922504 date "2022-01-01" @default.
- W4289922504 modified "2023-10-13" @default.
- W4289922504 title "Descriptors and graphical construction for <i>in silico</i> design of efficient and selective single atom catalysts for the eNRR" @default.
- W4289922504 cites W1480171480 @default.
- W4289922504 cites W1618810017 @default.
- W4289922504 cites W1858839658 @default.
- W4289922504 cites W1987937125 @default.
- W4289922504 cites W2039805985 @default.
- W4289922504 cites W2059804857 @default.
- W4289922504 cites W2148707525 @default.
- W4289922504 cites W2164524421 @default.
- W4289922504 cites W2317593705 @default.
- W4289922504 cites W2519607387 @default.
- W4289922504 cites W2560176924 @default.
- W4289922504 cites W2617702755 @default.
- W4289922504 cites W2626285542 @default.
- W4289922504 cites W2744886316 @default.
- W4289922504 cites W2770650774 @default.
- W4289922504 cites W2776629134 @default.
- W4289922504 cites W2779952271 @default.
- W4289922504 cites W2796712129 @default.
- W4289922504 cites W2804705815 @default.
- W4289922504 cites W2811211297 @default.
- W4289922504 cites W2821679111 @default.
- W4289922504 cites W2883032287 @default.
- W4289922504 cites W2886846632 @default.
- W4289922504 cites W2888741751 @default.
- W4289922504 cites W2889801725 @default.
- W4289922504 cites W2899933645 @default.
- W4289922504 cites W2901850038 @default.
- W4289922504 cites W2904144306 @default.
- W4289922504 cites W2905180025 @default.
- W4289922504 cites W2909197523 @default.
- W4289922504 cites W2909267103 @default.
- W4289922504 cites W2913399789 @default.
- W4289922504 cites W2920912088 @default.
- W4289922504 cites W2923345129 @default.
- W4289922504 cites W2947517642 @default.
- W4289922504 cites W2948671610 @default.
- W4289922504 cites W2953421237 @default.
- W4289922504 cites W2959332084 @default.
- W4289922504 cites W2971973736 @default.
- W4289922504 cites W2973980246 @default.
- W4289922504 cites W2975428386 @default.
- W4289922504 cites W2978591734 @default.
- W4289922504 cites W2979525526 @default.
- W4289922504 cites W2988165477 @default.
- W4289922504 cites W2996055704 @default.
- W4289922504 cites W2997026904 @default.
- W4289922504 cites W2998257452 @default.
- W4289922504 cites W2999584513 @default.
- W4289922504 cites W3007099140 @default.
- W4289922504 cites W3017189000 @default.
- W4289922504 cites W3019531424 @default.
- W4289922504 cites W3044227212 @default.
- W4289922504 cites W3048370369 @default.
- W4289922504 cites W3080479939 @default.
- W4289922504 cites W3084785990 @default.
- W4289922504 cites W3087541170 @default.
- W4289922504 cites W3091293641 @default.
- W4289922504 cites W3095036288 @default.
- W4289922504 cites W3097598502 @default.
- W4289922504 cites W3101544822 @default.
- W4289922504 cites W3103013862 @default.
- W4289922504 cites W3108914496 @default.
- W4289922504 cites W3117491465 @default.
- W4289922504 cites W3117565681 @default.
- W4289922504 cites W3118578302 @default.
- W4289922504 cites W3118800825 @default.
- W4289922504 cites W3121069848 @default.
- W4289922504 cites W3123163720 @default.
- W4289922504 cites W3131660362 @default.
- W4289922504 cites W3132057605 @default.
- W4289922504 cites W3133056708 @default.
- W4289922504 cites W3133377157 @default.
- W4289922504 cites W3135101116 @default.
- W4289922504 cites W3140449764 @default.
- W4289922504 cites W3153661135 @default.
- W4289922504 cites W3160702750 @default.
- W4289922504 cites W3166188948 @default.
- W4289922504 cites W3167998985 @default.
- W4289922504 cites W3170771643 @default.
- W4289922504 cites W3171991260 @default.
- W4289922504 cites W3172931061 @default.
- W4289922504 cites W3176966215 @default.
- W4289922504 cites W3187036518 @default.
- W4289922504 cites W3188898780 @default.
- W4289922504 cites W3205200239 @default.
- W4289922504 cites W3212734631 @default.
- W4289922504 cites W3217424606 @default.
- W4289922504 cites W4221081800 @default.
- W4289922504 cites W4225287835 @default.
- W4289922504 cites W4280649146 @default.