Matches in SemOpenAlex for { <https://semopenalex.org/work/W2899138412> ?p ?o ?g. }
- W2899138412 endingPage "26888" @default.
- W2899138412 startingPage "26876" @default.
- W2899138412 abstract "A set of fluorene-based polymers with a donor–acceptor architecture has been investigated as a potential candidate for photocatalytic hydrogen evolution reaction. A design protocol has been employed based on first-principles theory and focusing on the following properties: (i) broad absorption spectrum to promote a higher number of photogenerated electron–hole pairs, (ii) suitable redox potentials, and (iii) appropriate reaction thermodynamics using the hydrogen-binding energy as a descriptor. We have found that the polymers containing a fused-ring acceptor formed by benzo(triazole-thiadiazole) or benzo(triazole-selenodiazole) units display a suitable combination of such properties and stand out as potential candidates. In particular, PFO-DSeBTrT (poly (9,9′-dioctylfluorene)- 2,7-diyl-alt-(4,7-bis(thien-2-yl)-2-dodecyl-benzo-(1,2c:4,5c′)- 1,2,3-triazole-2,1,3-selenodiazole)) has an absorption maximum at around 950 nm for the highest occupied molecular orbital–lowest unoccupied molecular orbital transition, covering a wider range of solar emission spectrum, and a reduction catalytic power of 0.78 eV. It also displays a calculated hydrogen-binding free energy of ΔGH = 0.02 eV, which is lower in absolute value than that of Pt (ΔGH ≈ −0.10 eV). Furthermore, the results and trends analysis provide guidance for the rational design of novel photo-electrocatalysts." @default.
- W2899138412 created "2018-11-09" @default.
- W2899138412 creator A5002573178 @default.
- W2899138412 creator A5083080615 @default.
- W2899138412 creator A5089097209 @default.
- W2899138412 date "2018-10-29" @default.
- W2899138412 modified "2023-09-24" @default.
- W2899138412 title "On the Design of Donor–Acceptor Conjugated Polymers for Photocatalytic Hydrogen Evolution Reaction: First-Principles Theory-Based Assessment" @default.
- W2899138412 cites W1859012406 @default.
- W2899138412 cites W1965078221 @default.
- W2899138412 cites W1965090680 @default.
- W2899138412 cites W1967990841 @default.
- W2899138412 cites W1970326168 @default.
- W2899138412 cites W1978110872 @default.
- W2899138412 cites W1985925664 @default.
- W2899138412 cites W1993616553 @default.
- W2899138412 cites W1997151511 @default.
- W2899138412 cites W2004266713 @default.
- W2899138412 cites W2011537621 @default.
- W2899138412 cites W2016088184 @default.
- W2899138412 cites W2028054907 @default.
- W2899138412 cites W2033447810 @default.
- W2899138412 cites W2040134054 @default.
- W2899138412 cites W2044877504 @default.
- W2899138412 cites W2050419919 @default.
- W2899138412 cites W2051213182 @default.
- W2899138412 cites W2052948883 @default.
- W2899138412 cites W2053442354 @default.
- W2899138412 cites W2056941140 @default.
- W2899138412 cites W2057030286 @default.
- W2899138412 cites W2057187425 @default.
- W2899138412 cites W2060745946 @default.
- W2899138412 cites W2063663126 @default.
- W2899138412 cites W2065264662 @default.
- W2899138412 cites W2071968735 @default.
- W2899138412 cites W2081972350 @default.
- W2899138412 cites W2082389571 @default.
- W2899138412 cites W2084053963 @default.
- W2899138412 cites W2086270926 @default.
- W2899138412 cites W2089025238 @default.
- W2899138412 cites W2089668749 @default.
- W2899138412 cites W2102521642 @default.
- W2899138412 cites W2125835134 @default.
- W2899138412 cites W2126167131 @default.
- W2899138412 cites W2126756557 @default.
- W2899138412 cites W2131415600 @default.
- W2899138412 cites W2133285882 @default.
- W2899138412 cites W2145220526 @default.
- W2899138412 cites W2148351384 @default.
- W2899138412 cites W2150697053 @default.
- W2899138412 cites W2160790360 @default.
- W2899138412 cites W2220596051 @default.
- W2899138412 cites W2310577840 @default.
- W2899138412 cites W2317176089 @default.
- W2899138412 cites W2332328717 @default.
- W2899138412 cites W2334036041 @default.
- W2899138412 cites W2334952745 @default.
- W2899138412 cites W2426438171 @default.
- W2899138412 cites W2442970291 @default.
- W2899138412 cites W2460400503 @default.
- W2899138412 cites W2515163590 @default.
- W2899138412 cites W2520933165 @default.
- W2899138412 cites W2541990570 @default.
- W2899138412 cites W2550064513 @default.
- W2899138412 cites W2551862824 @default.
- W2899138412 cites W2559686099 @default.
- W2899138412 cites W2581689636 @default.
- W2899138412 cites W2597660743 @default.
- W2899138412 cites W2604063239 @default.
- W2899138412 cites W2611746223 @default.
- W2899138412 cites W2614703392 @default.
- W2899138412 cites W2615203216 @default.
- W2899138412 cites W2725602979 @default.
- W2899138412 cites W2746798330 @default.
- W2899138412 cites W2748458937 @default.
- W2899138412 cites W2765607993 @default.
- W2899138412 cites W2767639470 @default.
- W2899138412 cites W2793481353 @default.
- W2899138412 cites W4232406262 @default.
- W2899138412 cites W4243725249 @default.
- W2899138412 cites W1988338860 @default.
- W2899138412 doi "https://doi.org/10.1021/acs.jpcc.8b09408" @default.
- W2899138412 hasPublicationYear "2018" @default.
- W2899138412 type Work @default.
- W2899138412 sameAs 2899138412 @default.
- W2899138412 citedByCount "38" @default.
- W2899138412 countsByYear W28991384122019 @default.
- W2899138412 countsByYear W28991384122020 @default.
- W2899138412 countsByYear W28991384122021 @default.
- W2899138412 countsByYear W28991384122022 @default.
- W2899138412 countsByYear W28991384122023 @default.
- W2899138412 crossrefType "journal-article" @default.
- W2899138412 hasAuthorship W2899138412A5002573178 @default.
- W2899138412 hasAuthorship W2899138412A5083080615 @default.
- W2899138412 hasAuthorship W2899138412A5089097209 @default.
- W2899138412 hasConcept C112613896 @default.
- W2899138412 hasConcept C119824511 @default.
- W2899138412 hasConcept C121332964 @default.