Experimental and Theoretical Study of Porous Al2O3

Parhizgar, Sara Sadat; Taheriniya, Shabnam; Beheshtian, Javad

doi:10.1007/s12666-020-02092-7

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2023

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“…The band gap of 4.21 eV for bulk γ-Al 2 O 3 is close to the value of 4.3 eV obtained in a similar DFT study. 34…”

Section: Resultsmentioning

confidence: 99%

“…The band gap of 4.21 eV for bulk g-Al 2 O 3 is close to the value of 4.3 eV obtained in a similar DFT study. 34 The heats of absorption of H 2 and NO in g-Al 2 O 3 are À2.06 eV and À5.51 eV, but the interatomic distances in dissolved H 2 and NO, 0.741 Å and 1.287 Å, differ from those in free molecules, 0.751 Å and 1.163 Å, respectively; atomic coordinates are given in Table S(d) of the ESI. † Thus, bulk g-Al 2 O 3 shows poor storage performance for H 2 and NO.…”

Section: Resultsmentioning

confidence: 99%

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