Effects of surface wettability on (001)-WO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si81.svg" display="inline" id="d1e753"><mml:msub><mml:mrow/><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:math> and (100)-WSe<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si84.svg" display="inline" id="d1e761"><mml:msub><mml:mrow/><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math>: A spin-polarized DFT-MD study

Creazzo, Fabrizio; Ketkaew, Rangsiman; Sivula, Kevin; Luber, Sandra

doi:10.1016/j.apsusc.2022.154203

Cited by 6 publications

(2 citation statements)

References 113 publications

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“…Water molecules can be entirely surface-adsorbed (Figure a) or dissociated (Figure b) at the Ti cus surface sites. Such surface wettability leads to a complete surface reconstruction that affects the structural and electronic properties of the (101)-anatase TiO 2 , including the surface electric field and the surface catalytic features . Results of water–catalyst interactions by DFT-MD are summarized in Figure b and discussed in detail in the SI.…”

Section: Resultsmentioning

confidence: 99%

Water Structure in the First Layers on TiO₂: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Verduci,

Creazzo,

Tavella

et al. 2024

J. Am. Chem. Soc.

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The water hydrogen-bonded network is strongly perturbed in the first layers in contact with the semiconductor surface. Even though this aspect influences the outer-sphere electron transfer, it was not recognized that it is a crucial factor impacting the solar-driven water-splitting performances. To fill this gap, we have selected two TiO 2 anatase samples (with and without B-doping), and by extensive experimental and computational investigations, we have demonstrated that the remarkable 5-fold increase in water-splitting photoactivity of the B-doped sample cannot be ascribed to effects typically associated to enhanced photocatalytic properties, such as band gap, heterojunctions, crystal facets, and other aspects. Studying these samples by combining FTIR measurements under controlled humidity with first-principles simulations sheds light on the role and nature of the first-layer water structure in contact with the photocatalyst surfaces. It turns out that the doping hampers the percolation of tetrahedrally coordinated water molecules while enhancing the population of topological H-bond defects forming approximately linear H-bonded chains. This work unveils how doping the semiconductor surface affects the local electric field, determining the water splitting rate by influencing the H-bond topologies in the first water layers. This evidence opens new prospects for designing efficient photocatalysts for water splitting.

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Section: Resultsmentioning

confidence: 99%

Water Structure in the First Layers on TiO₂: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Verduci,

Creazzo,

Tavella

et al. 2024

J. Am. Chem. Soc.

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“…The decrease of the band-gap energy from bulk to interfacial water possibly enhances electron transfers from interfacial water to a possible solvent/solute placed in contact with, a crucial phenomena for reactions at aqueous interfaces. [79][80][81][82][83][84] It is worth to mention that the electronic part in our PI-AIMD has been treated with the same computational setup used for our AIMD (BLYP-D3-300 K). However, we have shown that the PI-AIMD gives an improved and a different structural (and dynamical) arrangement of the bulk and interfacial water environment (more de-structured, longer O-O distance-see previous RDFs, angle distorsions-see previous y O-O-O calculations, faster dynamics-see previous MSD estimations).…”

Section: By Photoelectron Emission Spectroscopy (Pes)mentioning

confidence: 99%

Water–air interface revisited by means of path-integral ab initio molecular dynamics

Creazzo,

Luber

2024

Phys. Chem. Chem. Phys.

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Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe₂

Islam,

Nicholson,

Barri

et al. 2024

Adv Elect Materials

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Tuning electrical properties of 2D materials through mechanical strain has predominantly focused on n‐type 2D materials like MoS2 and WS2, while p‐type 2D materials such as WSe2 remain relatively unexplored. Here, the impact of controlled mechanical strain on the electron transport characteristics of both mono and bi‐layer WSe2 is studied. Through coupling atomic force microscopy (AFM) nanoindentation techniques and conductive AFM, the ability to finely tune the electronic band structure of WSe2 is demonstrated. The research offers valuable mechanistic insights into understanding how WSe2's electronic properties respond to mechanical strain, a critical prerequisite for the development of flexible photoelectronic devices. It is also observed that under high pressure, the AFM tip/monolayer WSe2/metal substrate junction transitions from Schottky to Ohmic contact, attributed to significant charge injection from the substrate to the WSe2. These findings are significant for designing efficient metal/semiconductor contact in thin and flexible PMOS (p‐type Metal–Oxide–Semiconductor) devices.

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Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Cited by 6 publications

References 113 publications

Water Structure in the First Layers on TiO₂: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Water Structure in the First Layers on TiO₂: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Water–air interface revisited by means of path-integral ab initio molecular dynamics

Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe₂

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Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study

Cited by 6 publications

References 113 publications

Water Structure in the First Layers on TiO2: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Water Structure in the First Layers on TiO2: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Water–air interface revisited by means of path-integral ab initio molecular dynamics

Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe2

Contact Info

Product

Resources

About

Water Structure in the First Layers on TiO₂: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Water Structure in the First Layers on TiO₂: A Key Factor for Boosting Solar-Driven Water-Splitting Performances

Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe₂