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• W4283263228 endingPage "10685" @default.
• W4283263228 startingPage "10677" @default.
• W4283263228 abstract "To unravel the nature of band gap engineering of adsorption energy, we investigated the adsorption of H and CO on two-dimensional two-layer (2L)- and three-layer (3L)-TiO2(110) semiconductors by density functional theory calculations. Molecular orbital theory was used to develop a new H–O bonding mechanism. We propose that the H 1s orbital combines linearly with the occupied σO–Ti bonding orbital to form σH–OTi bonding and σ*H–OTi antibonding orbitals. Two of three electrons (one from H and two from σO–Ti) fill the σH–OTi bonding orbital, and the other electron fills the pristine lowest unoccupied σ*O–Ti orbital rather than σ*H–OTi. Consequently, the H adsorption energy EH-ads is decided by the stabilization energies ΔEAB (occupation of σH–OTi) and ΔEe (lowered energy due to electron filling of σ*O–Ti) and the destabilization energy ΔEAB (occupation of σ*O–Ti). The stabilization energies for H adsorption on the 2L and 3L are similar; therefore, the EH-ads difference is predominantly determined by the corresponding ΔEAB, which is dominated by the 2L and 3L band gaps. The C–O bonding mechanism is similar. This mechanism for surface chemical bonding shows the critical role of the band gap in determining the adsorption energy and provides a theoretical basis for band gap engineering in heterogeneous catalysis." @default.
• W4283263228 created "2022-06-23" @default.
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• W4283263228 date "2022-06-22" @default.
• W4283263228 modified "2023-10-17" @default.
• W4283263228 title "Uncovering the Nature of Band Gap Engineering of Adsorption Energy by Elucidating an Adsorbate Bonding Mechanism on Two-Dimensional TiO₂(110)" @default.
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• W4283263228 doi "https://doi.org/10.1021/acs.jpcc.2c01384" @default.
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