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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