Computational investigation of gas detection and selectivity on TiS3 nanoflakes supported by experimental evidence

文献情報

出版日 2018-09-11

DOI 10.1039/C8CP05026K

インパクトファクター 3.676

著者

Masoud Aryanpour, Nassim Rafiefard, Seyed Hossein Hosseini-Shokouh, Somayeh Fardindoost

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要旨

Titanium trisulfide (TiS3), a transition metal chalcogenide, bears the potential to replace silicon, when taking the form of nanoflakes, due to its favorable band gap and optical response. In this paper, we investigate the response of TiS3 nanoflakes to gas detection through a careful quantum computational approach and a few succinct measurements. The computations are benchmarked and compared with a relevant experiment at each step, where their results/conclusions are discussed. The most stable surface of TiS3 particles is determined as (001), in agreement with the literature. The adsorption of 5 gas molecules is characterized through formulating and estimating their adsorption intensity values, rather than using singled-out values of binding energies. This formulation, which is rooted in a statistical view of the gas adsorption process, distinguishes H2 and CH4 molecules from H2O and O2 explicitly and unambiguously through comparing their adsorption profiles. The difference in the adsorption intensities thus predicts and elucidates the difference in the sensing behaviour of TiS3 particles. This work suggests that the computationally obtained profile for the adsorption spectrum of gas molecules serves as a tool/criterion to predict the selectivity of their detection by TiS3.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.