Density-functional studies of hydrogen peroxide adsorption and dissociation on MoO3(100) and H0.33MoO3(100) surfaces

Kadossov, E.; Soufiani, Ahmad Razzaghi; Apblett, Allen W.; Materer, Nicholas F.

doi:10.1039/c5ra08006a

Cited by 10 publications

(7 citation statements)

References 52 publications

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“…A further weight loss of ≈0.3% is obtained between 70 and 200 °C which is caused by the release of H + from H x MoO 3 . According to the theoretical calculation, the x in H x MoO 3 is estimated to be 0.3 (Table S1, Supporting Information), indicating that there are ≈2 hydrogen dopants in a single unit cell of H 0.3 MoO 3 ,[15b,20] which is a typical compound of type 1 H x MoO 3 . [19a] X‐ray photoelectron spectroscopy (XPS) is used to reveal the oxidation state reduction of Mo upon H + doping (Figure e).…”

Section: Resultsmentioning

confidence: 99%

An Ultrasensitive Silicon Photonic Ion Sensor Enabled by 2D Plasmonic Molybdenum Oxide

Ren

Zhang

Yao

et al. 2019

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Silicon photonics has demonstrated great potential in ultrasensitive biochemical sensing. However, it is challenging for such sensors to detect small ions which are also of great importance in many biochemical processes. A silicon photonic ion sensor enabled by an ionic dopant–driven plasmonic material is introduced here. The sensor consists of a microring resonator (MRR) coupled with a 2D restacked layer of near‐infrared plasmonic molybdenum oxide. When the 2D plasmonic layer interacts with ions from the environment, a strong change in the refractive index results in a shift in the MRR resonance wavelength and simultaneously the alteration of plasmonic absorption leads to the modulation of MRR transmission power, hence generating dual sensing outputs which is unique to other optical ion sensors. Proof‐of‐concept via a pH sensing model is demonstrated, showing up to 7 orders improvement in sensitivity per unit area across the range from 1 to 13 compared to those of other optical pH sensors. This platform offers the unique potential for ultrasensitive and robust measurement of changes in ionic environment, generating new modalities for on‐chip chemical sensors in the micro/nanoscale.

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Section: Resultsmentioning

confidence: 99%

An Ultrasensitive Silicon Photonic Ion Sensor Enabled by 2D Plasmonic Molybdenum Oxide

Ren

Zhang

Yao

et al. 2019

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“…In addition, LanL2DZ basis set is applicable for the elements such as H, Li-La and Hf-Bi, which gives the best results with the pseudopotential approximation. Hence, LanL2DZ basis set is a suitable basis set to optimize α-MoO 3 with pseudopotential approximation [37][38][39]. The HOMO-LUMO gap and density of states spectrum (DOS) of α-MoO 3 nanostructures are calculated using Gauss Sum 3.0 package [40].…”

Section: Methodsmentioning

confidence: 99%

Interaction of NH3 gas on α-MoO3 nanostructures — a DFT investigation

Nagarajan¹,

Chandiramouli²

2017

Condens. Matter Phys.

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The structural stability, electronic properties and NH 3 adsorption properties of pristine, Ti, Zr and F substituted α-MoO 3 nanostructures are successfully studied using density functional theory with B3LYP/LanL2DZ basis set. The structural stability of α-MoO 3 nanostructures is discussed in terms of formation energy. The electronic properties of pristine, Ti, Zr and F incorporated α-MoO 3 nanostructures are discussed in terms of HOMO-LUMO gap, ionization potential and electron affinity. α-MoO 3 nanostructures can be fine-tuned with suitable substitution impurity to improve the adsorption characteristics of ammonia, which can be used to detect NH 3 in a mixed environment. The present work gives an insight into tailoring α-MoO 3 nanostructures for NH 3 detection.

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“…40,41 Significantly, the H x MoO 3 surface behaves with highly reversible redox properties, which means that it has high-performance catalytic activity for chemicals with the appropriate redox potential. 42 Fujishima et al reported the synthesis of visible-light-sensitive reversible photochromic films of MoO 3 , revealing a reversible redox event in the Mo atom by controlling the storage and release of free electrons. Firstly, the α-MoO 3 film produces a strong colour enhancement (deep blue) when irradiated with visible light in the air, displaying a distinct visible absorption peak in the UV-vis NIR spectrum (Fig.…”

Section: Fundamental Propertiesmentioning

confidence: 99%

Development of defective molybdenum oxides for photocatalysis, thermal catalysis, and photothermal catalysis

Kuwahara

Yamashita

2022

Chem. Commun.

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Density-functional studies of hydrogen peroxide adsorption and dissociation on MoO₃(100) and H_0.33MoO₃(100) surfaces

Abstract: Hydrogen peroxide (H2O2) adsorption and dissociation mechanisms on MoO3(100) and H0.33MoO3(100) surfaces were studied by means of density-functional computations.

Cited by 10 publications

References 52 publications

An Ultrasensitive Silicon Photonic Ion Sensor Enabled by 2D Plasmonic Molybdenum Oxide

An Ultrasensitive Silicon Photonic Ion Sensor Enabled by 2D Plasmonic Molybdenum Oxide

Interaction of NH3 gas on α-MoO3 nanostructures — a DFT investigation

Development of defective molybdenum oxides for photocatalysis, thermal catalysis, and photothermal catalysis

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