Publications

A. Garzon, S. Wang, A. Omoniyi, L. Tam, F. Che, A.J.R. Hensley, "Temperature and Pressure Driven Functionalization of Graphene with Hydrogen and Oxygen via Ab Initio Phase Diagrams", Appl. Surf. Sci., 2024, under review.

I. Furrick, A. Omoniyi, S. Wang, T. Robinson, A.J.R. Hensley, "Integration of Facet-Dependent, Adsorbate-Driven Surface Reconstruction into Multiscale Models for the Design of Ni-Based Bimetallic Catalysts for Hydrogen Oxidation", ChemCatChem, 2024, under review.

S. Wang, A.J.R. Hensley, "Rotational Symmetry Effects on Multi-Body Lateral Interactions between Co-Adsorbates at Heterogeneous Interfaces", ACS Phys. Chem. Au, 2024, DOI: 10.1021/acsphyschemau.4c00019.

A. Omoniyi, A.J.R. Hensley, "Coverage and Facet Dependent Multiscale Modeling of O* and H* Adsorption on Pt Catalytic Nanoparticles", J. Phys. Chem. C, 2024, 128, 7073-7086.

G. Pipitone, A.J.R. Hensley, A. Omoniyi, G. Zoppi, R. Pirone, S. Bensaid, "Unravelling Competitive Adsorption Phenomena in the Aqueous Phase Reforming of Carboxylic Acids on Pt Catalysts: An Experimental and Theoretical Study", Chem. Eng. J., 2024, 482,148902 .

S. Wang, A.J.R. Hensley, "Probing the Nanoscale Driving Forces for Adsorbate-Induced Rh50Pd50 Nanoparticle Reconstruction via Mean-Field Models of Multi-Faceted Nanoparticles", Catal. Sci. Technol., 2024, 14, 1122-1137.

N. Cardwell, A.J.R. Hensley, Y. Wang, J.-S. McEwen, "Capturing the Coverage Dependence of Aromatics’ Adsorption through Mean-Field Models", J. Phys. Chem. A, 2023, 127, 10693–10700.

I. Furrick, M. Wood, A.J.R. Hensley, "Developing a Machine-Learned Interatomic Potential for Nickel-Platinum Catalysts", in Computer Science Research Institute Summer Proceedings 2023, S.K. Seritan and B.W. Reuter, eds., Technical Report SAND2023-13916R, Sandia National Laboratories, 2023, pp. 294–302.

J. Shangguan, A.J.R. Hensley, L. Morgenstern, Z. Li, J.-S. McEwen, Y.-H. Chin, "Brønsted Acidity of H-Adatoms at Protic Solvent-Transition Metal Interfaces and Its Kinetic Consequences in Electrophilic Addition Reactions", J. Catal., 2022, 408, 179-195.

G. Collinge, A.J.R. Hensley, J.-S. McEwen, "Quantifying Errors in Effective Cluster Interactions of Lattice Gas Cluster Expansions", J. Phys. Chem. C, 2022, 126, 1289–1302.

A.J.R. Hensley, G. Collinge, Y. Wang, J.-S. McEwen, "Guiding the Design of Oxidation-Resistant Fe-based Single Atom Alloy Catalysts with Insights from Configurational Space", J. Chem. Phys., 2021, 154, 174709.

J. Liu, A.J.R. Hensley, G. Giannakakisa, A.J. Therrien, A. Sukkar, A.C. Schilling, K. Groden, N. Ulumuddin, R.T. Hannagan, M. Ouyanga, M. Flytzani-Stephanopoulos, J.-S. McEwen, E.C.H. Sykes, "Developing Single-Site Pt Catalysts for the Preferential Oxidation of CO: A Surface Science and First Principles-Guided Approach", Appl. Catal. B, 2021, 284, 119716.

X. Zhang, N. Chaudhary, M.R. Hawkins, C.B. Cockreham, C. Yang, J. Shangguan, A.J.R. Hensley, Y.-H. Chin, S. Ha, J.-S. McEwen, D. Wu, "Determining the Hydration Energetics on Carbon-Supported Ru Catalysts: An Adsorption Calorimetry and Density Functional Theory Study", Catal. Today, 2021, 365, 172-180.

A.J.R. Hensley, J. Bray, J. Shangguan, Y.-H. Chin, J.-S. McEwen, "Catalytic Consequences of Hydrogen Addition Events and Solvent-Adsorbate Interactions during Guaiacol-H2 Reactions at the H2O-Ru(0001) Interface", J. Catal., 2021, 395, 467-482.

A.J.R. Hensley, I. deJoode, Y. Wang, J.-S. McEwen, "Identifying Trends in the Field Ionization of Diatomic Molecules over Adsorbate Covered Pd(331) Surfaces", Top. Catal., 2020, 63, 1510–1521.

J. Shangguan, A.J.R. Hensley, M.V. Gradiski, N. Pfriem, J.-S. McEwen, R.H. Morris, Y.-H. Chin, "The Role of Protons and Hydrides in the Catalytic Hydrogenolysis of Guaiacol at the Ruthenium Nanoparticle–Water Interface", ACS Catal., 2020, 10, 12310–12332.

M. Ayiania, M. Smith, A.J.R. Hensley, L. Scudiero, J.-S. McEwen, M. Garcia-Perez, "Deconvoluting the XPS Spectra for Nitrogen-Doped Chars: An Analysis from First Principles", Carbon, 2020, 162, 528-544.

A.J.R. Hensley, G. Collinge, Y. Wang, J.-S. McEwen, "Coverage-Dependent Adsorption of Hydrogen on Fe(100): Determining Catalytically Relevant Surface Structures via Lattice Gas Models", J. Phys. Chem. C, 2020, 124, 7254–7266.

N. Chaudhary, A.J.R. Hensley, G. Collinge, Y. Wang, J.-S. McEwen, "Coverage-Dependent Adsorption of Phenol on Pt(111) from First Principles", J. Phys. Chem. C, 2020, 124, 356–362.

M. Ayiania, A.J.R. Hensley, K. Groden, M. Garcia-Perez, J.-S. McEwen, "Thermodynamic Stability of Nitrogen Functionalities and Defects in Graphene and Graphene Nanoribbons from First Principles", Carbon, 2019, 152, 715-726.

A.J.R. Hensley, Y. Wang, J.-S. McEwen, "The Partial Reduction of Clean and Doped α-Fe2O3(0001) from First Principles", Appl. Catal. A, 2019, 582, 116989.

B.M. Wong, G. Collinge, A.J.R. Hensley, Y. Wang, J.-S. McEwen, "Benchmarking the Accuracy of Coverage-Dependent Models: Adsorption and Desorption of Benzene on Pt(111) and Pt3Sn(111) from First Principles", Prog. Surf. Sci., 2019, 94, 100538.

A.J. Therrien, A.J.R. Hensley, R.T. Hannagan, A.C. Schilling, M.D. Marcinkowski, A.M. Larson, J.-S. McEwen, E.C.H. Sykes, "Surface-Templated Assembly of Molecular Methanol on the Thin Film “29” Cu(111) Surface Oxide", J. Phys. Chem. C, 2019, 123, 2911–2921.

J. Bray, A.J.R. Hensley, G. Collinge, F. Che, Y. Wang, J.-S. McEwen, "Modeling the Adsorbate Coverage Distribution over a Multi-Faceted Catalytic Grain in the Presence of an Electric Field: O/Fe from First Principles", Catal. Today, 2018, 312, 92-104.

A.J. Therrien, K. Groden, A.J.R. Hensley, A.C. Schilling, R.T. Hannagan, M.D. Marcinkowski, A. Pronschinske, F.R. Lucci, E.C.H. Sykes, J.-S. McEwen, "Water Activation by Single Pt Atoms Supported on a Cu2O Thin Film", J. Catal., 2018, 364, 166-173.

A.J.R. Hensley, J. Zhang, I. Vinçon, X. Pereira Hernandez, D. Tranca, G. Seifert, J.-S. McEwen, Y. Wang, "Mechanistic Understanding of Methanol Carbonylation: Interfacing Homogeneous and Heterogeneous Catalysis via Carbon Supported Ir-La", J. Catal., 2018, 361, 414-422.

A.J.R. Hensley, Y. Wang, D. Mei, J.-S. McEwen, "Mechanistic Effects of Water on the Fe-Catalyzed Hydrodeoxygenation of Phenol. The Role of Brønsted Acid Sites", ACS Catal., 2018, 8, 2200–2208.

A.J. Therrien, A.J. R. Hensley, M.D. Marcinkowski, R. Zhang, F.R. Lucci, B. Coughlin, A.C. Schilling, J.-S. McEwen, E.C.H. Sykes , "An Atomic-Scale View of Single-Site Pt Catalysis for Low-Temperature CO Oxidation", Nat. Catal., 2018, 1, 192–198.

A.J.R. Hensley, C. Wöckel, C. Gleichweit, K. Gotterbarm, C. Papp, H.-P. Steinrück, Y. Wang, R. Denecke, J.-S. McEwen, "Identifying the Thermal Decomposition Mechanism of Guaiacol on Pt(111): An Integrated X-ray Photoelectron Spectroscopy and Density Functional Theory Study", J. Phys. Chem. C, 2018, 122, 4261–4273.

A.J. Therrien, A.J.R. Hensley, R. Zhang, A. Pronschinske, M.D. Marcinkowski, J.-S. McEwen, E.C.H. Sykes, "Characterizing the Geometric and Electronic Structure of Defects in the “29” Copper Surface Oxide", J. Chem. Phys., 2017, 147, 224706.

A.J.R. Hensley, K. Ghale, C. Rieg, T. Dang, E. Anderst, F. Studt, C.T. Campbell, J.-S. McEwen, Y. Xu, "DFT-Based Method for More Accurate Adsorption Energies: An Adaptive Sum of Energies from RPBE and vdW Density Functionals", J. Phys. Chem. C, 2017, 121, 4937–4945.

A.J.R. Hensley, A.J. Therrien, R. Zhang, M.D. Marcinkowski, F.R. Lucci, E.C.H. Sykes, J.-S. McEwen, "CO Adsorption on the “29” CuxO/Cu(111) Surface: An Integrated DFT, STM, and TPD Study", J. Phys. Chem. C, 2016, 120, 25387–25394.

Y. Hong, A.J.R. Hensley, J.-S. McEwen, Y. Wang, "Perspective on Catalytic Hydrodeoxygenation of Biomass Pyrolysis Oils: Essential Roles of Fe-Based Catalysts", Catal. Lett., 2016, 146, 1621–1633.

A.J.R. Hensley, Y. Wang, J.-S. McEwen, "Adsorption of Guaiacol on Fe(110) and Pd(111) from First Principles", Surf. Sci., 2016, 648, 227-235.

A.J. Therrien, R. Zhang, F.R. Lucci, M.D. Marcinkowski, A.J.R. Hensley, J.-S. McEwen, E.C.H. Sykes, "Structurally Accurate Model for the “29”-Structure of CuxO/Cu(111): A DFT and STM Study", J. Phys. Chem. C, 2016, 120, 10879–10886.

A.J.R. Hensley, Y. Wang, J.-S. McEwen, "Phenol Deoxygenation Mechanisms on Fe(110) and Pd(111)", ACS Catal., 2015, 5, 523–536.

A.J.R. Hensley, S. Schneider, Y. Wang, J.-S. McEwen, "Adsorption of Aromatics on the (111) Surface of PtM and PtM3 (M = Fe, Ni) Alloys", RSC Adv., 2015, 5, 85705-85719.

A.J.R. Hensley, Y. Wang, J.-S. McEwen, "Adsorption of Phenol on Fe(110) and Pd(111) from First Principles", Surf. Sci., 2014, 630, 244-253.

A.J.R. Hensley, Y. Hong, R. Zhang, H. Zhang, J. Sun, Y. Wang, J.-S. McEwen, "Enhanced Fe2O3 Reducibility via Surface Modification with Pd: Characterizing the Synergy within Pd/Fe Catalysts for Hydrodeoxygenation Reactions", ACS Catal., 2014, 4, 3381–3392.

Y. Hong, H. Zhang, J. Sun, K.M. Ayman, A.J.R. Hensley, M. Gu, M.H. Engelhard, J.-S. McEwen, Y. Wang, "Synergistic Catalysis between Pd and Fe in Gas Phase Hydrodeoxygenation of m-Cresol", ACS Catal., 2014, 4, 3335–3345.

F. Che, A.J.R. Hensley, S. Ha, J.-S. McEwen, "Decomposition of Methyl Species on a Ni(211) Surface: Investigations of the Electric Field Influence", Catal. Sci. Technol., 2014, 4, 4020-4035.

F. Che, R. Zhang, A.J.R. Hensley, S. Ha, J.-S. McEwen, "Density Functional Theory Studies of Methyl Dissociation on a Ni(111) Surface in the Presence of an External Electric Field", Phys. Chem. Chem. Phys., 2014, 16, 2399-2410.

A.J.R. Hensley, R. Zhang, Y. Wang, J.-S. McEwen, "Tailoring the Adsorption of Benzene on PdFe Surfaces: A Density Functional Theory Study", J. Phys. Chem. C, 2013, 117, 24317–24328.

J. Sun, A.M. Karim, H. Zhang, L. Kovarik, X.S. Li, A.J.R. Hensley, J.-S. McEwen, Y. Wang, "Carbon-Supported Bimetallic Pd–Fe Catalysts for Vapor-Phase Hydrodeoxygenation of Guaiacol", J. Catal., 2013, 306, 47-57.

R. Zhang, A.J.R. Hensley, J.-S. McEwen, S. Wickert, E. Darlatt, K. Fischer, M. Schöppke, R. Denecke, R. Streber, M. Lorenz, C. Papp, H.-P. Steinrück, "Integrated X-ray Photoelectron Spectroscopy and DFT Characterization of Benzene Adsorption on Pt(111), Pt(355) and Pt(322) Surfaces", Phys. Chem. Chem. Phys., 2013, 15, 20662-20671.

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