FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3085180249> ?p ?o ?g. }

• W3085180249 endingPage "23140" @default.
• W3085180249 startingPage "23128" @default.
• W3085180249 abstract "A series of thiophene-based donor-acceptor-donor (D-A-D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M = Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2 reduction based on density functional theory (DFT) and time-dependent DFT simulations. Compared with base MPors, the newly designed hybrid photocatalysts have a lower bandgap energy, stronger and broader absorption spectra, and enhanced intermolecular charge transfer, exciton lifetime, and light-harvesting efficiency. Then, the introduction of D-A-D electron donor (ED) groups into the meso-positions of MPors is a promising method for the construction of efficient photocatalysts. According to the calculated adsorption distance, adsorption energy, Hirshfeld charge and electrostatic potential analysis, it was revealed that CO2 physically adsorbed on the designed photocatalyst surface. In addition, among the studied model systems the ZnPor(ED)4 catalyst with four D-A-D electron donors exhibits the best photocatalytic performance due to its broadest absorption spectra with λmax = 500.12 nm and the highest adsorption energy of about 26 kJ mol-1. Finally, the sensing ability of the ZnPor(ED)4-based multi-terminal molecular junction for CO2 gas detection is determined using Green's functions. The transmission plots of this molecular junction are barely changed due to the physical adsorption of CO2 on the molecular surface, leading to the low sensitivity of the device. We believe that such a theoretical design can provide a general approach for further experimental and computational studies of photocatalysts used in the CO2 reduction process." @default.
• W3085180249 created "2020-09-21" @default.
• W3085180249 creator A5013002012 @default.
• W3085180249 creator A5029611226 @default.
• W3085180249 creator A5031299008 @default.
• W3085180249 creator A5038699346 @default.
• W3085180249 date "2020-01-01" @default.
• W3085180249 modified "2023-10-09" @default.
• W3085180249 title "Towards developing efficient metalloporphyrin-based hybrid photocatalysts for CO₂reduction; an<i>ab initio</i>study" @default.
• W3085180249 cites W1507808402 @default.
• W3085180249 cites W1968241508 @default.
• W3085180249 cites W1981213980 @default.
• W3085180249 cites W1981368803 @default.
• W3085180249 cites W1982356449 @default.
• W3085180249 cites W2008423326 @default.
• W3085180249 cites W2021231925 @default.
• W3085180249 cites W2023271753 @default.
• W3085180249 cites W2044591029 @default.
• W3085180249 cites W2046001773 @default.
• W3085180249 cites W2054721681 @default.
• W3085180249 cites W2061322497 @default.
• W3085180249 cites W2062852634 @default.
• W3085180249 cites W2068436561 @default.
• W3085180249 cites W2071955309 @default.
• W3085180249 cites W2073893006 @default.
• W3085180249 cites W2085779688 @default.
• W3085180249 cites W2112850441 @default.
• W3085180249 cites W2138609803 @default.
• W3085180249 cites W2150697053 @default.
• W3085180249 cites W2171624096 @default.
• W3085180249 cites W2205808160 @default.
• W3085180249 cites W2349721304 @default.
• W3085180249 cites W2400064207 @default.
• W3085180249 cites W2460229566 @default.
• W3085180249 cites W2506570056 @default.
• W3085180249 cites W2507242032 @default.
• W3085180249 cites W2518807974 @default.
• W3085180249 cites W2534343039 @default.
• W3085180249 cites W2542383278 @default.
• W3085180249 cites W2561637541 @default.
• W3085180249 cites W2619815298 @default.
• W3085180249 cites W2620173740 @default.
• W3085180249 cites W2748311356 @default.
• W3085180249 cites W2749146177 @default.
• W3085180249 cites W2755336176 @default.
• W3085180249 cites W2773728621 @default.
• W3085180249 cites W2776508162 @default.
• W3085180249 cites W2782217437 @default.
• W3085180249 cites W2785983308 @default.
• W3085180249 cites W2794184406 @default.
• W3085180249 cites W2885333755 @default.
• W3085180249 cites W2890023521 @default.
• W3085180249 cites W2891915470 @default.
• W3085180249 cites W2897582393 @default.
• W3085180249 cites W2898249079 @default.
• W3085180249 cites W2901572884 @default.
• W3085180249 cites W2902857840 @default.
• W3085180249 cites W2903338911 @default.
• W3085180249 cites W2903938538 @default.
• W3085180249 cites W2906521872 @default.
• W3085180249 cites W2908584456 @default.
• W3085180249 cites W2912651517 @default.
• W3085180249 cites W2913379862 @default.
• W3085180249 cites W2913530112 @default.
• W3085180249 cites W2918274762 @default.
• W3085180249 cites W2923037357 @default.
• W3085180249 cites W2927482737 @default.
• W3085180249 cites W2938581558 @default.
• W3085180249 cites W2946064188 @default.
• W3085180249 cites W2969920002 @default.
• W3085180249 cites W2983080523 @default.
• W3085180249 cites W2987612634 @default.
• W3085180249 cites W2994255010 @default.
• W3085180249 cites W2997543712 @default.
• W3085180249 cites W2998024784 @default.
• W3085180249 cites W2998140517 @default.
• W3085180249 cites W2999396711 @default.
• W3085180249 cites W3005154139 @default.
• W3085180249 cites W3013764647 @default.
• W3085180249 cites W3104364424 @default.
• W3085180249 doi "https://doi.org/10.1039/d0cp03279d" @default.
• W3085180249 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/33025986" @default.
• W3085180249 hasPublicationYear "2020" @default.
• W3085180249 type Work @default.
• W3085180249 sameAs 3085180249 @default.
• W3085180249 citedByCount "5" @default.
• W3085180249 countsByYear W30851802492021 @default.
• W3085180249 countsByYear W30851802492022 @default.
• W3085180249 countsByYear W30851802492023 @default.
• W3085180249 crossrefType "journal-article" @default.
• W3085180249 hasAuthorship W3085180249A5013002012 @default.
• W3085180249 hasAuthorship W3085180249A5029611226 @default.
• W3085180249 hasAuthorship W3085180249A5031299008 @default.
• W3085180249 hasAuthorship W3085180249A5038699346 @default.
• W3085180249 hasBestOaLocation W30851802492 @default.
• W3085180249 hasConcept C119824511 @default.
• W3085180249 hasConcept C121332964 @default.
• W3085180249 hasConcept C125287762 @default.

• next