Matches in SemOpenAlex for { <https://semopenalex.org/work/W2523742199> ?p ?o ?g. }
- W2523742199 abstract "Abstract The investigation of adsorption properties of anchor group on photo-anode is foundation in the optimization of dye sensitizers (DS) for solar cells. α-cyanoacrylic acid (CAA) is the typical anchor moiety coupled electronic acceptor in DS. To understand the interaction between rutile TiO2 photo-anode and DS based upon CAA in dye sensitized solar cells, the atomic configurations, energies and electronic properties of CAA adsorbed on rutile TiO2(1 1 0) surface were studied by using density functional theory calculations. The results indicate CAA prefers to dissociatively adsorb on rutile TiO2(1 1 0) surface as bidentate configuration in which the O atoms of CAA bind with two adjacent surface five-coordinate Ti atoms along [0 0 1] direction, and the H atom in hydroxyl of CAA adhere to the nearest neighbor surface O atom at bridge site, generating a hydroxyl species. The corresponding adsorption energy is 1.480 eV. The analysis of geometrical parameters, density of states and electron density suggests the bonds between rutile TiO2(1 1 0) surface and CAA are formed. The density of states and orbital character at the gamma-point in reciprocal space support that the adsorption of CAA on the surface provides feasible mode for photo-induced electron injection." @default.
- W2523742199 created "2016-09-30" @default.
- W2523742199 creator A5001396678 @default.
- W2523742199 creator A5024844898 @default.
- W2523742199 creator A5046597133 @default.
- W2523742199 creator A5054374657 @default.
- W2523742199 creator A5054399557 @default.
- W2523742199 creator A5058548482 @default.
- W2523742199 date "2016-11-01" @default.
- W2523742199 modified "2023-10-02" @default.
- W2523742199 title "Density functional theory study of α-cyanoacrylic acid adsorbed on rutile TiO 2 (1 1 0) surface" @default.
- W2523742199 cites W1052437130 @default.
- W2523742199 cites W1174180235 @default.
- W2523742199 cites W1537111687 @default.
- W2523742199 cites W1639732034 @default.
- W2523742199 cites W1968431029 @default.
- W2523742199 cites W1973762570 @default.
- W2523742199 cites W1975364926 @default.
- W2523742199 cites W1978997131 @default.
- W2523742199 cites W1980216394 @default.
- W2523742199 cites W1981320405 @default.
- W2523742199 cites W1985881183 @default.
- W2523742199 cites W1988321762 @default.
- W2523742199 cites W1988962416 @default.
- W2523742199 cites W1992691566 @default.
- W2523742199 cites W1996579302 @default.
- W2523742199 cites W1998749755 @default.
- W2523742199 cites W2006328333 @default.
- W2523742199 cites W2010610291 @default.
- W2523742199 cites W2013656542 @default.
- W2523742199 cites W2016004095 @default.
- W2523742199 cites W2016532528 @default.
- W2523742199 cites W2016748540 @default.
- W2523742199 cites W2016997641 @default.
- W2523742199 cites W2020339321 @default.
- W2523742199 cites W2020729110 @default.
- W2523742199 cites W2025683527 @default.
- W2523742199 cites W2028607725 @default.
- W2523742199 cites W2030026245 @default.
- W2523742199 cites W2033710116 @default.
- W2523742199 cites W2039659213 @default.
- W2523742199 cites W2042333367 @default.
- W2523742199 cites W2045943713 @default.
- W2523742199 cites W2051551970 @default.
- W2523742199 cites W2055856822 @default.
- W2523742199 cites W2056418207 @default.
- W2523742199 cites W2056839934 @default.
- W2523742199 cites W2058285147 @default.
- W2523742199 cites W2058371408 @default.
- W2523742199 cites W2060186248 @default.
- W2523742199 cites W2061186966 @default.
- W2523742199 cites W2063196166 @default.
- W2523742199 cites W2065232655 @default.
- W2523742199 cites W2074063952 @default.
- W2523742199 cites W2075132141 @default.
- W2523742199 cites W2077809700 @default.
- W2523742199 cites W2078119797 @default.
- W2523742199 cites W2078955554 @default.
- W2523742199 cites W2079915729 @default.
- W2523742199 cites W2081052871 @default.
- W2523742199 cites W2081411755 @default.
- W2523742199 cites W2085893092 @default.
- W2523742199 cites W2090076246 @default.
- W2523742199 cites W2091572450 @default.
- W2523742199 cites W2093072668 @default.
- W2523742199 cites W2094805492 @default.
- W2523742199 cites W2103608025 @default.
- W2523742199 cites W2108738832 @default.
- W2523742199 cites W2120517672 @default.
- W2523742199 cites W2132988327 @default.
- W2523742199 cites W2136970828 @default.
- W2523742199 cites W2141055746 @default.
- W2523742199 cites W2146817410 @default.
- W2523742199 cites W2150801871 @default.
- W2523742199 cites W2161708819 @default.
- W2523742199 cites W2165383211 @default.
- W2523742199 cites W2166244948 @default.
- W2523742199 cites W2168729821 @default.
- W2523742199 cites W2169653961 @default.
- W2523742199 cites W2180894402 @default.
- W2523742199 cites W2289489030 @default.
- W2523742199 cites W2321723516 @default.
- W2523742199 cites W2322195763 @default.
- W2523742199 cites W2477234979 @default.
- W2523742199 cites W2477814646 @default.
- W2523742199 cites W2890433559 @default.
- W2523742199 cites W392389317 @default.
- W2523742199 cites W2494630477 @default.
- W2523742199 doi "https://doi.org/10.1016/j.comptc.2016.09.024" @default.
- W2523742199 hasPublicationYear "2016" @default.
- W2523742199 type Work @default.
- W2523742199 sameAs 2523742199 @default.
- W2523742199 citedByCount "3" @default.
- W2523742199 countsByYear W25237421992017 @default.
- W2523742199 crossrefType "journal-article" @default.
- W2523742199 hasAuthorship W2523742199A5001396678 @default.
- W2523742199 hasAuthorship W2523742199A5024844898 @default.
- W2523742199 hasAuthorship W2523742199A5046597133 @default.
- W2523742199 hasAuthorship W2523742199A5054374657 @default.
- W2523742199 hasAuthorship W2523742199A5054399557 @default.