Search Results - "Scaranto, Jessica"
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Density functional theory studies of HCOOH decomposition on Pd(111)
Published in Surface science (01-08-2016)“…The investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis involving…”
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Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study
Published in ACS catalysis (05-12-2014)“…We present a first-principles, self-consistent periodic density functional theory (PW91-GGA) study of formic acid (HCOOH) decomposition on model (111) and…”
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On the Structure Sensitivity of Formic Acid Decomposition on Cu Catalysts
Published in Topics in catalysis (01-10-2016)“…Catalytic decomposition of formic acid (HCOOH) has attracted substantial attention since HCOOH is a major by-product in biomass reforming, a promising hydrogen…”
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Accurate determination of solvation free energies of neutral organic compounds from first principles
Published in Nature communications (20-01-2022)“…The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models…”
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Towards first-principles molecular design of liquid crystal-based chemoresponsive systems
Published in Nature communications (02-11-2016)“…Nematic liquid crystals make promising chemoresponsive systems, but their development is currently limited by extensive experimental screening. Here we report…”
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HCOOH decomposition on Pt(111): A DFT study
Published in Surface science (01-06-2016)“…Formic acid (HCOOH) decomposition on transition metal surfaces is important for hydrogen production and for its electro-oxidation in direct HCOOH fuel cells…”
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DFT studies of bulk and surfaces of the electrocatalyst cobalt phosphide CoP2
Published in Chemical physics letters (2019)“…[Display omitted] •Investigation of the structural and electronic bulk properties of CoP2.•The computed band gap energy of CoP2 is found to be between 0.4 and…”
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The Effect of Uranium Cations on the Redox Properties of CeO2 Within the Context of Hydrogen Production from Water
Published in Topics in catalysis (01-03-2015)“…The effect of U cations on the reduction of CeO 2 is studied by modeling the Ce 1−x U x O 2 systems with density functional theory (DFT) at the GGA + U…”
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On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces
Published in Surface science (01-07-2021)“…•Formic acid decomposition is a structure-sensitive reaction on Pd•CO coverage affects Pd-catalyzed HCOOH decomposition both energetically and…”
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Density functional theory studies of HCOOH decomposition on Pd(111)
Published in Surface science (02-12-2015)“…Here, the investigation of formic acid (HCOOH) decomposition on transition metal surfaces is important to derive useful insights for vapor phase catalysis…”
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11
HCOOH decomposition on Pt(111): A DFT study
Published in Surface science (13-10-2015)“…Formic acid (HCOOH) decomposition on transition metal surfaces is important for hydrogen production and for its electro-oxidation in direct HCOOH fuel cells…”
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On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces
Published in Surface science (18-03-2021)“…Using density functional theory calculations, the Pd-catalyzed vapor-phase formic acid decomposition was studied, with a focus on the structure sensitivity and…”
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Insights into the adsorption of CH2BrF on anatase TiO2 (101) surface through DFT modelling
Published in Computational materials science (01-01-2014)“…[Display omitted] •Adsorption of CH2BrF on the anatase TiO2 (101) surface.•Evaluation of the adsorption energetics.•Analysis and generalisation of the lateral…”
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A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts
Published in ACS catalysis (17-03-2023)“…An iterative approach utilizing density functional theory (DFT, PW91-GGA)-informed mean-field microkinetic models and reaction kinetics experiments is used to…”
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A DFT study of CO adsorbed on clean and hydroxylated anatase TiO 2 (001) surfaces
Published in Molecular physics (10-10-2009)Get full text
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A DFT study of CO adsorbed on clean and hydroxylated anatase TiO2 (001) surfaces
Published in Molecular physics (10-10-2009)“…The adsorbate-substrate interaction between carbon monoxide and clean and hydroxylated surfaces of anatase (001) was simulated by periodic DFT calculations…”
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Facile Synthesis of Palladium Right Bipyramids and Their Use as Seeds for Overgrowth and as Catalysts for Formic Acid Oxidation
Published in Journal of the American Chemical Society (23-10-2013)“…Controlling the shape and thus facets of metal nanocrystals is an effective way to enhance their performance in catalytic reactions. While Pd nanocrystals with…”
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Energetics and Lateral Effects of CH2ClF Adsorbed on Anatase TiO2 (101) Surface
Published in Journal of physical chemistry. C (08-12-2011)“…The adsorbate–substrate interaction between chlorofluoromethane and anatase TiO2 (101) surface has been simulated at DFT/B3LYP level, according to a previous…”
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Dynamical Mechanisms of Glutamate Receptor Gating and Sub-Conductance
Published in Biophysical journal (07-02-2020)Get full text
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