2022
DOI: 10.1007/s10570-022-04529-2
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Interfacial coupling enhanced photocatalytic activity: an experimental/DFT combined study of porous graphitic carbon nitride/carbon composite material

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Cited by 5 publications
(1 citation statement)
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“…The most stable one among each type is illustrated in Figure 1 c. The calculated free energy of forming isomers ranged from −0.14 to −0.02 eV, which indicates that the reaction was exothermic and spontaneous. Associated with optimized geometrical results, hydrogen bonds are attributed to the interfacial interaction between PPL and PVA in the composite [ 45 , 46 , 47 ]. For example, the short interfacial H PPL ··O PVA distances were calculated to be 1.613, 1.611 and 1.758 Å for the three isomers of PPL/PVA, which have bond orders of 0.22~0.16; moreover, the related O PPL −H PPL ··O PVA angles were close to 180°.…”
Section: Resultsmentioning
confidence: 99%
“…The most stable one among each type is illustrated in Figure 1 c. The calculated free energy of forming isomers ranged from −0.14 to −0.02 eV, which indicates that the reaction was exothermic and spontaneous. Associated with optimized geometrical results, hydrogen bonds are attributed to the interfacial interaction between PPL and PVA in the composite [ 45 , 46 , 47 ]. For example, the short interfacial H PPL ··O PVA distances were calculated to be 1.613, 1.611 and 1.758 Å for the three isomers of PPL/PVA, which have bond orders of 0.22~0.16; moreover, the related O PPL −H PPL ··O PVA angles were close to 180°.…”
Section: Resultsmentioning
confidence: 99%