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An atomic-scale view of single-site Pt catalysis for low-temperature CO oxidation

Nature catalysis, 2018-03, Vol.1 (3), p.192-198

2018

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Partial oxidation of methane to methanol by isolated Pt catalyst supported on a CeO2 nanoparticle

The Journal of chemical physics, 2020-02, Vol.152 (5), p.054715-054715

2020

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Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study

Journal of physical chemistry. C, 2013-11, Vol.117 (46), p.24317-24328

2013

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Integrated X-ray photoelectron spectroscopy and DFT characterization of benzene adsorption on Pt(111), Pt(355) and Pt(322) surfaces

Physical chemistry chemical physics : PCCP, 2013-12, Vol.15 (47), p.20662-20671

2013

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First-Principles Mechanistic Study of the Initial Growth of SrO by Atomic Layer Deposition on TiO 2 -Terminated SrTiO 3 (001)

Journal of physical chemistry. C, 2020-12, Vol.124 (51), p.28116-28122

2020

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Oxidation of CO Catalyzed by a Cu Cluster: Influence of an Electric Field

Chemphyschem, 2009-12, Vol.10 (18), p.3295-3302

2009

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Local Environment Sensitivity of the Cu K‑Edge XANES Features in Cu-SSZ-13: Analysis from First-Principles

The journal of physical chemistry letters, 2018-06, Vol.9 (11), p.3035-3042

2018

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First-Principles Mechanistic Study of the Initial Growth of SrO by Atomic Layer Deposition on TiO2‑Terminated SrTiO3 (001)

Journal of physical chemistry. C, 2020-12, Vol.124 (51), p.28116-28122

2020

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Chemical Sensitivity of Valence-to-Core X‑ray Emission Spectroscopy Due to the Ligand and the Oxidation State: A Computational Study on Cu-SSZ-13 with Multiple H2O and NH3 Adsorption

Journal of physical chemistry. C, 2017-11, Vol.121 (46), p.25759-25767

2017

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Chemical Sensitivity of Valence-to-Core X-ray Emission Spectroscopy Due to the Ligand and the Oxidation State: A Computational Study on Cu-SSZ-13 with Multiple H 2 O and NH 3 Adsorption

Journal of physical chemistry. C, 2017-11, Vol.121 (46), p.25759-25767

2017

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Modeling the Adsorption of NO and NH3 on Fe-SSZ-13 from First-Principles: A DFT Study

Industrial & engineering chemistry research, 2018-10, Vol.57 (40), p.13396-13405

2018

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Modeling the Adsorption of NO and NH 3 on Fe-SSZ-13 from First-Principles: A DFT Study

Industrial & engineering chemistry research, 2018-10, Vol.57 (40), p.13396-13405

2018

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NO Chemisorption on Cu/SSZ-13: A Comparative Study from Infrared Spectroscopy and DFT Calculations

ACS catalysis, 2014-11, Vol.4 (11), p.4093-4105

2014

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Hydration Energetics of a Diamine-Appended Metal–Organic Framework Carbon Capture Sorbent

Journal of physical chemistry. C, 2020-01, Vol.124 (1), p.398-403

2020

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Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions

Catalysis today, 2016-06, Vol.267 (C), p.28-40

2016

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Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions

ACS catalysis, 2014-10, Vol.4 (10), p.3381-3392

2014

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The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: an energetic and ab initio X-ray absorption modeling study

Catalysis science & technology, 2016-01, Vol.6 (15), p.5812-5829

2016

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Density functional theory studies of methyl dissociation on a Ni(111) surface in the presence of an external electric field

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (6), p.2399-241

2014

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Promoting the Cleavage of C–O Bonds at the Interface between a Metal Oxide Cluster and a Co(0001) Support

ACS catalysis, 2020-12, Vol.10 (24), p.14722-14731

2020

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Characterizing the geometric and electronic structure of defects in the “29” copper surface oxide

The Journal of chemical physics, 2017-12, Vol.147 (22), p.224706-224706

2017

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Enhancing Chemical Interaction of Polysulfide and Carbon through Synergetic Nitrogen and Phosphorus Doping

ACS sustainable chemistry & engineering, 2020-01, Vol.8 (2), p.806-813

2020

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The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: an energetic and ab initio X-ray absorption modeling studyElectronic supplementary information (ESI) available: Plots of energy as a function of volume; local structures; energy differences and bond lengths; the effect of unit cell and functionals on Cu K-edge XANES; comparison between computational and experimental Cu K-edge XANES; XANES and the corresponding PDOS for N2_ZCu; XANES for HONO, N2

2016-07

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The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH 3 SCR catalysts: an energetic and ab initio X-ray absorption modeling study

Catalysis science & technology, 2016-03, Vol.6 (15), p.5812-5829

2016

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Templated Growth of a Homochiral Thin Film Oxide

ACS nano, 2020-04, Vol.14 (4), p.4682-4688

2020

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Facilitated Water Adsorption and Dissociation on Ni/Ni 3 S 2 Nanoparticles Embedded in Porous S‐doped Carbon Nanosheet Arrays for Enhanced Hydrogen Evolution

Advanced materials interfaces, 2021-01, Vol.8 (1)

2021

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An atomic-scale view of single-site Pt catalysis for low-temperature CO oxidation

Partial oxidation of methane to methanol by isolated Pt catalyst supported on a CeO2 nanoparticle

Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study

Integrated X-ray photoelectron spectroscopy and DFT characterization of benzene adsorption on Pt(111), Pt(355) and Pt(322) surfaces

First-Principles Mechanistic Study of the Initial Growth of SrO by Atomic Layer Deposition on TiO 2 -Terminated SrTiO 3 (001)

Oxidation of CO Catalyzed by a Cu Cluster: Influence of an Electric Field

Local Environment Sensitivity of the Cu K‑Edge XANES Features in Cu-SSZ-13: Analysis from First-Principles

First-Principles Mechanistic Study of the Initial Growth of SrO by Atomic Layer Deposition on TiO2‑Terminated SrTiO3 (001)

Chemical Sensitivity of Valence-to-Core X‑ray Emission Spectroscopy Due to the Ligand and the Oxidation State: A Computational Study on Cu-SSZ-13 with Multiple H2O and NH3 Adsorption

Chemical Sensitivity of Valence-to-Core X-ray Emission Spectroscopy Due to the Ligand and the Oxidation State: A Computational Study on Cu-SSZ-13 with Multiple H 2 O and NH 3 Adsorption

Modeling the Adsorption of NO and NH3 on Fe-SSZ-13 from First-Principles: A DFT Study

Modeling the Adsorption of NO and NH 3 on Fe-SSZ-13 from First-Principles: A DFT Study

NO Chemisorption on Cu/SSZ-13: A Comparative Study from Infrared Spectroscopy and DFT Calculations

Hydration Energetics of a Diamine-Appended Metal–Organic Framework Carbon Capture Sorbent

Ab initio X-ray absorption modeling of Cu-SAPO-34: Characterization of Cu exchange sites under different conditions

Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions

The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH3 SCR catalysts: an energetic and ab initio X-ray absorption modeling study

Density functional theory studies of methyl dissociation on a Ni(111) surface in the presence of an external electric field

Promoting the Cleavage of C–O Bonds at the Interface between a Metal Oxide Cluster and a Co(0001) Support

Characterizing the geometric and electronic structure of defects in the “29” copper surface oxide

Enhancing Chemical Interaction of Polysulfide and Carbon through Synergetic Nitrogen and Phosphorus Doping

The interaction of reactants, intermediates and products with Cu ions in Cu-SSZ-13 NH 3 SCR catalysts: an energetic and ab initio X-ray absorption modeling study

Templated Growth of a Homochiral Thin Film Oxide

Facilitated Water Adsorption and Dissociation on Ni/Ni 3 S 2 Nanoparticles Embedded in Porous S‐doped Carbon Nanosheet Arrays for Enhanced Hydrogen Evolution

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