The hydrogen bond network reconstruction at the titanium/water interface was monitored by Raman spectroscopy. In addition, the adsorption properties and the surface electron properties of hydrogen bond cluster (HBC) configurations were analyzed using adsorption energy, work function, Mulliken charge population, and density of states (DOS) by the first-principles method based on density functional theory (DFT). Our results show that the hydrogen bond network of the aqueous solution is reconstructed under the interaction with the anatase TiO2(101) surface with the transformation of the chain and free hydrogen bonds to complex hydrogen bonds. The adsorption energy of a single water molecule and HBC on the anatase TiO2(101) surface are the lowest with the 1-DD-h (−0.851 eV) and 3-D-h-DDA (−1.048 eV) configurations, respectively. Over the long term, artificially regulating the structure of the HBC might be an effective and general way to slow down the metal anodic reaction without surface modification. Furthermore, the surface charge concentrates on the bridging oxygen atom, which will be the active site of the interface reaction. It is helpful to clarify the anodic corrosion reaction mechanism of the titanium spontaneous oxide film/water interface.

Poor selectivity is a common problem faced by gas sensors. In particular, the contribution of each gas cannot be reasonably distributed when a binary mixture gas is co-adsorbed. In this paper, taking CO2 and N2 as an example, density functional theory is used to reveal the mechanism of selective adsorption of a transition metal (Fe, Co, Ni, and Cu)-decorated InN monolayer. The results show that Ni decoration can improve the conductivity of the InN monolayer while at the same time demonstrating an unexpected affinity for binding N2 instead of CO2. Compared with the pristine InN monolayer, the adsorption energies of N2 and CO2 on the Ni-decorated InN are dramatically increased from −0.1 to −1.93 eV and from −0.2 to −0.66 eV, respectively. Interestingly, for the first time, the density of states demonstrates that the Ni-decorated InN monolayer achieves a single electrical response to N2, eliminating the interference of CO2. Furthermore, the d-band center theory explains the advantage of Ni decorated in gas adsorption over Fe, Co, and Cu atoms. We also highlight the necessity of thermodynamic calculations in evaluating practical applications. Our theoretical results provide new insights and opportunities for exploring N2-sensitive materials with high selectivity.

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