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   Articles with "surface termination" as a keyword



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Pd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen

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recommendations! Published in 2020 at "Topics in Catalysis"

DOI: 10.1007/s11244-020-01246-7

Abstract: The co-adsorption of hydrogen and carbon monoxide on Pd3Ag(111) alloy surfaces has been studied as a model system for Pd-Ag alloys in membrane and catalysis applications using periodic density functional theory calculations (PW91-GGA). We explored… read more here.

Keywords: surface termination; hydrogen; surface; model system ... See more keywords
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Surface termination analysis of stoichiometric metal hexaborides: Insights from first-principles and XPS measurements

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recommendations! Published in 2018 at "Acta Materialia"

DOI: 10.1016/j.actamat.2017.10.045

Abstract: Abstract We present a modeling framework and discuss the energetics and structural features of the surface terminations of Ca, Ba, Sr and La hexaborides using density functional theory analysis in combination with X-ray photoelectron spectroscopy.… read more here.

Keywords: xps measurements; surface termination; analysis; surface ... See more keywords
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Surface Termination and Thickness Dependent Magnetic Coupling of Cr Adlayers on Ni2MnGa(001) Surfaces: An ab-initio Study

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recommendations! Published in 2021 at "Journal of Magnetism and Magnetic Materials"

DOI: 10.1016/j.jmmm.2021.168398

Abstract: Abstract Cr adlayers on magnetic and non-magnetic substrates have attracted attention in the recent years due to the interesting magnetic properties of these systems. In this work, we explore the magnetic properties of Cr adlayers… read more here.

Keywords: coupling; surface termination; surface; ni2mnga 001 ... See more keywords
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Influence of Surface Termination on the Energy Level Alignment at the CH3NH3PbI3 Perovskite/C60 Interface

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recommendations! Published in 2017 at "Chemistry of Materials"

DOI: 10.1021/acs.chemmater.6b03259

Abstract: The impressive photovoltaic performance of hybrid iodide CH3NH3PbI3 perovskite relies, among other factors, on the optimal alignment of the electronic energy levels of the semiconductor with respect to conventional hole transporting (HTM) and electron transporting… read more here.

Keywords: surface termination; energy; surface; perovskite c60 ... See more keywords
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Surface Termination—A Key Factor to Influence Electronic and Optical Properties of CsSnI3

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recommendations! Published in 2018 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.7b11976

Abstract: Despite great efforts devoted to the unusual optoelectronic properties for the bulk inorganic halide perovskites, overcoming the surface effects and bringing about selective growth in the specified surface termination are still a challenge. In this… read more here.

Keywords: properties cssni3; surface termination; surface; optical properties ... See more keywords
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Effect of Surface Termination on Charge Doping in Graphene/BiFeO3(0001) Hybrid Structure

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recommendations! Published in 2018 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.8b04142

Abstract: Electrostatic charge doping in graphene by ferroelectric polarization is an intriguing avenue for graphene-based nanoelectronic devices. Here, on the basis of the thermodynamically stable BiFeO3(00... read more here.

Keywords: charge doping; effect surface; doping graphene; surface termination ... See more keywords
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Surface Termination-Dependent Nanotribological Properties of Single-Crystal MAPbBr3 Surfaces

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recommendations! Published in 2019 at "Journal of Physical Chemistry C"

DOI: 10.1021/acs.jpcc.9b10191

Abstract: Atomistic characterization of surface termination and the corresponding mechanical properties of single-crystal methylammonium lead tribromide (MAPbBr3) are performed using combined atomic force mi... read more here.

Keywords: surface termination; termination dependent; single crystal; properties single ... See more keywords
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Syngas Conversion to C2 Species over WC and M/WC (M = Cu or Rh) Catalysts: Identifying the Function of Surface Termination and Supported Metal Type.

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recommendations! Published in 2022 at "ACS applied materials & interfaces"

DOI: 10.1021/acsami.2c02217

Abstract: Improving the selectivity and activity of C2 species from syngas is still a challenge. In this work, catalysts with monolayer Cu or Rh supported over WC with different surface terminations (M/WC (M = Cu or… read more here.

Keywords: termination supported; supported metal; metal; surface termination ... See more keywords

Surface Termination and Composition Control of Activity of the CoxNi1–xFe2O4(001) Surface for Water Oxidation: Insights from DFT+U Calculations

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recommendations! Published in 2018 at "ACS Catalysis"

DOI: 10.1021/acscatal.8b00574

Abstract: Using density functional theory calculations with an on-site Hubbard term (DFT+U), we explore the effect of surface termination and cation substitution on the performance of the CoxNi1–xFe2O4(001) surface (x = 0.0, 0.5, 1.0) as an… read more here.

Keywords: 001 surface; surface termination; coxni1 xfe2o4; surface ... See more keywords
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Highly Efficient Electrochemical Reduction of Nitrogen to Ammonia on Surface Termination Modified Ti3C2Tx MXene Nanosheets.

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recommendations! Published in 2020 at "ACS nano"

DOI: 10.1021/acsnano.0c04284

Abstract: MXene-based catalysts exhibit extraordinary advantages for many catalysis reactions, such as the hydrogen evolution and oxygen reduction reactions. However, MXenes exhibit inadequate catalytic activity for the electrochemical nitrogen reduction reaction (NRR) because they are typically… read more here.

Keywords: nitrogen; reduction; surface termination; mxene ... See more keywords
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Critical Role of Surface Termination of Sapphire Substrates in Crystallographic Epitaxial Growth of MoS2 Using Inorganic Molecular Precursors.

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recommendations! Published in 2023 at "ACS nano"

DOI: 10.1021/acsnano.2c08983

Abstract: A highly reproducible route for the epitaxial growth of single-crystalline monolayer MoS2 on a C-plane sapphire substrate was developed using vapor-pressure-controllable inorganic molecular precursors MoOCl4 and H2S. Microscopic, crystallographic, and spectroscopic analyses indicated that the… read more here.

Keywords: growth; surface termination; epitaxial growth; sapphire ... See more keywords