Controlling the metal work function through atomic-scale surface engineering

Andrade, Ageo Meier de; Kullgren, Jolla; Broqvist, Peter

doi:10.1016/j.apsusc.2022.152932

Cited by 6 publications

(6 citation statements)

References 85 publications

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“…Besides the adsorptive properties of MXene, other surface electronic properties such as work function also vary with surface functionalization and termination of atoms. , Work function is the minimum energy to move electrons at the Fermi level inside a solid to its surface and reflect the atomic bond strength that determines the adsorption ability and promotes the electrochemical activity of catalysts Table also summarizes the variations of the work functions for defected MXene.…”

Section: Resultsmentioning

confidence: 99%

“…42,43 Work function is the minimum energy to move electrons at the Fermi level inside a solid to its surface and reflect the atomic bond strength that determines the adsorption ability and promotes the electrochemical activity of catalysts. 44 Table 1 also summarizes the variations of the work functions for defected MXene. For the Cl-, F-and O-terminated MXenes, the calculated work functions are 4.54, 4.92, and 6.20 eV, respectively, which agrees with previous studies, showing that the work function of MXene follows the order O− > F− > bare > OH−.…”

Section: Understanding the Interactions Between Pfasmentioning

confidence: 99%

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Electrosorption, Desorption, and Oxidation of Perfluoroalkyl Carboxylic Acids (PFCAs) via MXene-Based Electrocatalytic Membranes

Gao

Moussa

et al. 2023

ACS Appl. Mater. Interfaces

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MXenes exhibit excellent conductivity, tunable surface chemistry, and high surface area. Particularly, the surface reactivity of MXenes strongly depends on surface exposed atoms or terminated groups. This study examines three types of MXenes with oxygen, fluorine, and chlorine as respective terminal atoms and evaluates their electrosorption, desorption, and oxidative properties. Two perfluorocarboxylic acids (PFCAs), perfluorobutanoic acid (PFBA) and perfluorooctanoic acid (PFOA) are used as model persistent micropollutants for the tests. The experimental results reveal that O-terminated MXene achieves a significantly higher adsorption capacity of 215.9 mg·g–1 and an oxidation rate constant of 3.9 × 10–2 min–1 for PFOA compared to those with F and Cl terminations. Electrochemical oxidation of the two PFCAs (1 ppm) with an applied potential of +6 V in a 0.1 M Na2SO4 solution yields >99% removal in 3 h. Moreover, PFOA degrades about 20% faster than PFBA on O-terminated MXene. The density functional theory (DFT) calculations reveal that the O-terminated MXene surface yielded the highest PFOA and PFBA adsorption energy and the most favorable degradation pathway, suggesting the high potential of MXenes as highly reactive and adsorptive electrocatalysts for environmental remediation.

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Section: Resultsmentioning

confidence: 99%

Section: Understanding the Interactions Between Pfasmentioning

confidence: 99%

Electrosorption, Desorption, and Oxidation of Perfluoroalkyl Carboxylic Acids (PFCAs) via MXene-Based Electrocatalytic Membranes

Gao

Moussa

et al. 2023

ACS Appl. Mater. Interfaces

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“…To corroborate that the increase in work function is due to Mo incorporation, we performed theoretical calculations to evaluate the work function using DFT. [ 27,28 ] We compared the work function of a Mo‐free surface based on the FeNi 3 (111), and a FeNi 3 Mo x (111) surface containing 7 at% of Mo (details in Experimental Section). We found an increase in the work function (ΔΦ) of 0.26 eV relative to the clean FeNi 3 (111).…”

Section: Resultsmentioning

confidence: 99%

“…A Voronoi atomic population analysis [ 41 ] was performed on the geometrically optimized surfaces. The work function (Φ) was evaluated using two distinct methodologies reported by J. Junquera et al., [ 27 ] and A.M. Andrade et al., [ 28 ] these differ in their reference state, but both result in similar trend. The catalytic activity was estimated using the computational hydrogen‐electrode (CHE) model.…”

Section: Methodsmentioning

confidence: 99%

Non‐Stoichiometric NiFeMo Solid Solutions; Tuning the Hydrogen Adsorption Energy via Molybdenum Incorporation

Rafei

García

et al. 2022

Adv Materials Inter

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in a slow HER kinetics, while on the upside Ni offers several positive characteristics, such as high conductivity, stability and relatively high earth abundance. [1,3] Since the 1960's there has been a significant effort to improve the catalytic activity of Ni-based electrocatalysts with a large variety of promising candidates such as nickel hydroxides, dichalcogenides, phosphides, carbides, and others. [1,4] Generally, the catalytic activity can be enhanced by increasing the active surface area by tuning the catalysts morphology (e.g., production of nanowires, nanosheets, nanoparticles, etc.) and improving the intrinsic activity of the available active sites (e.g., by alloying, doping, defect engineering,

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“…The work function (WF), a fundamental property of materials, is widely used to describe various surface chemical processes, including corrosion, friction, oxidation, and the attachment of molecules. ,− While limited studies have investigated the relationship between surface roughness and the gold work function, research on other metals has demonstrated the impact of surface roughness on the work function. Notably, metals like silver, , copper, and indium tin oxide (ITO) show a decrease in work function as surface roughness increases, whereas aluminum and magnesium − exhibit the opposite trend.…”

Section: Introductionmentioning

confidence: 99%

Influence of Surface Roughness on the Work Function of Gold: A Density Functional Theory Study

Aghili,

Rahbarpour,

Berahman

et al. 2024

J. Phys. Chem. C

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The impact of surface roughness on the chemical reactivity of gold holds significant importance. This phenomenon can be elucidated from an electronic viewpoint by examining the work function as a fundamental material property. In this research, we investigated the relationship between the work function (WF) of gold and surface roughness using density functional theory calculations. Surface roughness was explored from two perspectives: (1) roughness density and (2) roughness geometry. The results demonstrate a correlation between increasing surface roughness and decreasing the work function of gold. The reduction in the work function, specifically from its initial value of 5.18−3.942 eV, signifies the transition of noble gold into a chemically active metal. Analysis of the density of states reveals the alternation in the distribution of energy bands, facilitating electron escape from the surface. Consequently, the increase in surface roughness density leads to a consistent decrease in the work function, aligning with Smoluchowski smoothing. However, when it comes to roughness induced by variations in geometric characteristics, these changes depend on the specific roughness pattern and no longer show a predictable correlation.

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Controlling the metal work function through atomic-scale surface engineering

Cited by 6 publications

References 85 publications

Electrosorption, Desorption, and Oxidation of Perfluoroalkyl Carboxylic Acids (PFCAs) via MXene-Based Electrocatalytic Membranes

Electrosorption, Desorption, and Oxidation of Perfluoroalkyl Carboxylic Acids (PFCAs) via MXene-Based Electrocatalytic Membranes

Non‐Stoichiometric NiFeMo Solid Solutions; Tuning the Hydrogen Adsorption Energy via Molybdenum Incorporation

Influence of Surface Roughness on the Work Function of Gold: A Density Functional Theory Study

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