Matches in SemOpenAlex for { <https://semopenalex.org/work/W3046491985> ?p ?o ?g. }
- W3046491985 endingPage "111142" @default.
- W3046491985 startingPage "111142" @default.
- W3046491985 abstract "Abstract Carbon dioxide electrochemical reduction reaction (CO2RR) with proton-electron pair delineates an intriguing prospect for converting CO2 to useful chemicals. Here by means of first-principle computations, the geometric constructions, electronic structures, and CO2RR catalytic performance of graphdiyne with single adsorbed alkali metal atoms (AM@GDY) are systematically investigated. The calculated results validate that the AM@GDY complexes possess excellent stability. The catalytic performance is correlated with the size of alkali metal ions. The adsorption free energies of CO2 on AM@GDY surfaces show that the Li@GDY and Na@GDY can spontaneously capture CO2 molecules. The interactions between *OCHO specie and AM@GDY are stronger than that between *COOH and AM@GDY, which can promote the CO2 reduction to HCOOH. The AM@GDY complexes could efficiently convert CO2 into HCOOH with high-selectivity, and the limiting potentials are −0.56 V on Li@GDY and −0.16 V on Na@GDY monolayers. The present findings not only highlight the importance of AM@GDY for CO2 electroreduction but also indicate that they are potentially single-atom electrocatalysts." @default.
- W3046491985 created "2020-08-07" @default.
- W3046491985 creator A5021410177 @default.
- W3046491985 creator A5022312888 @default.
- W3046491985 creator A5040780580 @default.
- W3046491985 creator A5043931754 @default.
- W3046491985 creator A5051349032 @default.
- W3046491985 creator A5064842058 @default.
- W3046491985 date "2020-10-01" @default.
- W3046491985 modified "2023-10-09" @default.
- W3046491985 title "Atomic alkali metal anchoring on graphdiyne as single-atom catalysts for capture and conversion of CO2 to HCOOH" @default.
- W3046491985 cites W1970127494 @default.
- W3046491985 cites W1980975686 @default.
- W3046491985 cites W1981368803 @default.
- W3046491985 cites W2009137637 @default.
- W3046491985 cites W2032100925 @default.
- W3046491985 cites W2033428036 @default.
- W3046491985 cites W2044591029 @default.
- W3046491985 cites W2060023027 @default.
- W3046491985 cites W2081395300 @default.
- W3046491985 cites W2086634221 @default.
- W3046491985 cites W2087698390 @default.
- W3046491985 cites W2122427541 @default.
- W3046491985 cites W2123516051 @default.
- W3046491985 cites W2134716155 @default.
- W3046491985 cites W2167035995 @default.
- W3046491985 cites W2520265177 @default.
- W3046491985 cites W2521736035 @default.
- W3046491985 cites W2559960727 @default.
- W3046491985 cites W2770355995 @default.
- W3046491985 cites W2787849920 @default.
- W3046491985 cites W2797324582 @default.
- W3046491985 cites W2803427589 @default.
- W3046491985 cites W2805542846 @default.
- W3046491985 cites W2807414714 @default.
- W3046491985 cites W2808104533 @default.
- W3046491985 cites W2894765074 @default.
- W3046491985 cites W2901257950 @default.
- W3046491985 cites W2903365446 @default.
- W3046491985 cites W2903681646 @default.
- W3046491985 cites W2903902748 @default.
- W3046491985 cites W2910479712 @default.
- W3046491985 cites W2917563620 @default.
- W3046491985 cites W2919856577 @default.
- W3046491985 cites W2938620684 @default.
- W3046491985 cites W2944826525 @default.
- W3046491985 cites W2945306405 @default.
- W3046491985 cites W2947393453 @default.
- W3046491985 cites W2963715476 @default.
- W3046491985 cites W2964580431 @default.
- W3046491985 cites W2966972314 @default.
- W3046491985 cites W2969324009 @default.
- W3046491985 cites W2970086641 @default.
- W3046491985 cites W2972593701 @default.
- W3046491985 cites W2972675242 @default.
- W3046491985 cites W2973607720 @default.
- W3046491985 cites W2974268408 @default.
- W3046491985 cites W2978047843 @default.
- W3046491985 cites W2980706509 @default.
- W3046491985 cites W2981470893 @default.
- W3046491985 cites W2990950642 @default.
- W3046491985 cites W2992649361 @default.
- W3046491985 cites W2996190469 @default.
- W3046491985 cites W2996495722 @default.
- W3046491985 cites W2998773857 @default.
- W3046491985 cites W2998871379 @default.
- W3046491985 cites W2999238309 @default.
- W3046491985 cites W3005205992 @default.
- W3046491985 cites W3006082317 @default.
- W3046491985 cites W3006891031 @default.
- W3046491985 cites W3007938233 @default.
- W3046491985 cites W3008165181 @default.
- W3046491985 cites W3009041407 @default.
- W3046491985 cites W3009500352 @default.
- W3046491985 cites W3014442606 @default.
- W3046491985 cites W3017093708 @default.
- W3046491985 cites W3018457764 @default.
- W3046491985 cites W3101544822 @default.
- W3046491985 cites W4211008304 @default.
- W3046491985 doi "https://doi.org/10.1016/j.mcat.2020.111142" @default.
- W3046491985 hasPublicationYear "2020" @default.
- W3046491985 type Work @default.
- W3046491985 sameAs 3046491985 @default.
- W3046491985 citedByCount "20" @default.
- W3046491985 countsByYear W30464919852020 @default.
- W3046491985 countsByYear W30464919852021 @default.
- W3046491985 countsByYear W30464919852022 @default.
- W3046491985 countsByYear W30464919852023 @default.
- W3046491985 crossrefType "journal-article" @default.
- W3046491985 hasAuthorship W3046491985A5021410177 @default.
- W3046491985 hasAuthorship W3046491985A5022312888 @default.
- W3046491985 hasAuthorship W3046491985A5040780580 @default.
- W3046491985 hasAuthorship W3046491985A5043931754 @default.
- W3046491985 hasAuthorship W3046491985A5051349032 @default.
- W3046491985 hasAuthorship W3046491985A5064842058 @default.
- W3046491985 hasConcept C127413603 @default.
- W3046491985 hasConcept C149635348 @default.
- W3046491985 hasConcept C161790260 @default.