O. O. Akinsanya, D. M. Patel, C. R. O’Connor, M. Perxés Perich, J. E. S. van der Hoeven, C. Reece, L. T. Roling, N. M. Eagan, Journal of Catalysis, in press (2025). DOI: 10.1016/j.jcat.2025.115942 [link]
40. Mild Decarboxylation of Neat Muconic Acid to Levulinic Acid: A Combined Experimental and Computational Mechanistic Study
S. Bhardwaj, D. M. Patel, M. J. Forrester, L. T. Roling, E. W. Cochran, RSC Advances 14, 39408-39417 (2024). DOI: 10.1039/D4RA05226A [link]
39. Predicting Condensed-Phase Energy Scaling Relations for Crotonaldehyde Hydrogenation on Transition Metal Surfaces
J. Park, D. M. Patel, L. T. Roling, The Journal of Physical Chemistry C 128, 13787-13798 (2024). DOI: 10.1021/acs.jpcc.4c01782 [link]
38. Structure Sensitivity of the Electrochemical Hydrogenation of cis,cis-Muconic Acid to Hexenedioic Acid and Adipic Acid
D. M. Patel, P. T. Prabhu, G. Gupta, M. N. Dell’Anna, S. Kling, H. T. Nguyen, J.-P. Tessonnier, L. T. Roling, Green Chemistry 26, 4506-4517 (2024). DOI: 10.1039/D3GC03021K [link] (Journal Outside Back Cover Image)
37. Predicting Surface Coverage Effects on Transition Metal Surfaces with an Interaction Counting Scheme
D. M. Patel, C. W. Schroeder, L. T. Roling, The Journal of Physical Chemistry C 127, 21085-21096 (2023). DOI: 10.1021/acs.jpcc.3c04646 [link]
36. Local Reactivity Descriptors to Decipher the Electrochemical Hydrogenation of Unsaturated Carboxylic Acids
M. N. Dell’Anna, G. Gupta, P. T. Prabhu, T.-H. Chu, L. T. Roling, J.-P. Tessonnier, Green Chemistry 25, 10387-10397 (2023). DOI: 10.1039/D3GC02909C [link] (2023 HOT Green Chemistry Article) (Journal Cover Image)
35. Luminescent Silicon Nanosheet Paracrystals from Elemental- and Hydride-Based Syntheses of CaSi2 Precursors: Implications for Photonic and Optoelectronic Applications
B. J. Ryan, G. Bhaskar, J. B. Essner, A. Bera, R. W. Dorn, Y. Guo, Q. H. Wang, A. J. Rossini, J. V. Zaikina, L. T. Roling, M. G. Panthani, ACS Applied Nano Materials 6, 10054-10063 (2023). DOI: 10.1021/acsanm.3c00001 [link] (Journal Cover Image)
34. Selective Conversion of Glycerol to Value-Added C3 Products: Effect of Catalyst Surface Structure
G. Gupta, L. T. Roling, ChemCatChem 15, e202201188 (2023). DOI: 10.1002/cctc202201188 [link]
33. Colloidally Engineered Pd and Pt Catalysts Distinguish Surface- and Vapor-Mediated Deactivation Mechanisms
J. Oh, A. Beck, E. Goodman, L. T. Roling, A. Boucly, L. Artiglia, F. Abild-Pedersen, J. van Bokhoven, M. Cargnello, ACS Catalysis 13, 1812–1822 (2023). DOI: 10.1021/acscatal.2c04683 [link]
32. Unraveling Electroreductive Mechanisms of Biomass-Derived Aldehydes via Tailoring Interfacial Environments
H. Liu, D. M. Patel, Y. Chen, J. Lee, T.-H. Lee, S. Cady, E. W. Cochran, L. T. Roling, W. Li, ACS Catalysis 12, 14072–14085 (2022). DOI: 10.1021/acscatal.2c03163 [link]
31. Triacetic Acid Lactone and 4-Hydroxycoumarin as Bioprivileged Molecules for the Development of Performance-Advantaged Organic Corrosion Inhibitors
J. Huo, W. Bradley, K. Podolak, B. Ryan, L. T. Roling, G. Kraus, B. H. Shanks, ACS Sustainable Chemistry & Engineering 10, 11544-11554 (2022). DOI: 10.1021/acssuschemeng.2c02940 [link]
30. Hydrogenation/Hydrodeoxygenation Selectivity Modulation by Cometal Addition to Palladium on Carbon-Coated Supports
A. Saraeian, G. Gupta, R. Johnson, R. W. Dorn, A. M. Kauffmann, H. Bateni, J.-P. Tessonnier, L. T. Roling, A. J. Rossini, B. H. Shanks, ACS Sustainable Chemistry & Engineering 10, 7759-7771 (2022). DOI: 10.1021/acssuschemeng.2c02399 [link]
29. Intermetallic Nanocatalyst for Highly Active Heterogeneous Hydroformylation
M. Chen, G. Gupta, C. Ordonez, A. Lamkins, C. Ward, C. Abolafia, B. Zhang, L. T. Roling, W. Huang, Journal of the American Chemical Society 143, 20907-20915 (2021). DOI: 10.1021/jacs.1c09665 [link]
28. Anisotropic Disorder and Thermal Stability of Silicane
B. J. Ryan, L. T. Roling, M. G. Panthani, ACS Nano 15, 14557–14569 (2021). DOI: 10.1021/acsnano.1c04230 [link]
27. Ultrafine Nickel Nanoparticles Encapsulated in N-Doped Carbon Promoting Hydrogen Oxidation Reaction in Alkaline Media
J. Wang, X. Dong, J. Liu, W. Li, L. T. Roling, J. Xiao, L. Jiang, ACS Catalysis 11, 7422-7428 (2021). DOI: 10.1021/acscatal.1c01284 [link]
26. Atomistic Insights into the Nucleation and Growth of Platinum on Palladium Nanocrystals
W. Gao, A. Elnabawy, Z. Hood, Y. Shi, X. Wang, L. T. Roling, X. Pan, M. Mavrikakis, Y. Xia, M. Chi, Nature Communications 12, 3215 (2021). DOI: 10.1038/s41467-021-23290-x [link]
25. Local Structural Disorder in Metavanadates MV2O6 (M = Zn and Cu) Synthesized by the Deep Eutectic Solvent Route: Photoactive Oxides with Oxygen Vacancies
S. Hong, S. J. Burkhow, R. M. Doughty, Y. Cheng, B. J. Ryan, A. Mantravadi, L. T. Roling, M. G. Panthani, F. E. Osterloh, E. A. Smith, J. V. Zaikina, Chemistry of Materials 33, 1667-1682 (2021). DOI: 10.1021/acs.chemmater.0c04155 [link]
24. Electrocatalytic Nitrate Reduction on Oxide-Derived Silver with Tunable Selectivity to Nitrite and Ammonia
H. Liu, J. Park, Y. Chen, Y. Qiu, Y. Cheng, K. Srivastava, S. Gu, B. H. Shanks, L. T. Roling, W. Li, ACS Catalysis 11, 8431–8442 (2021). DOI: 10.1021/acscatal.1c01525 [link]
23. Elucidating Energy Scaling between Atomic and Molecular Adsorbates in the Presence of Solvent
J. Park, L. T. Roling, AIChE Journal 66, e17036 (2020). DOI: 10.1002/aic.17036 (Invited article, 2020 Futures Issue) [link]
22. Revealing the Structure of a Catalytic Combustion Active Site Ensemble Combining Uniform Nanocrystal Catalysts and Theory Insights
A-C. Yang, T. Choksi, V. Streibel, H. Aljama, C. Wrasman, L. T. Roling, E. D. Goodman, D. Thomas, S. R. Bare, R. Sanchez, A. Schaefer, Y. Li, F. Abild-Pedersen, M. Cargnello, Proceedings of the National Academy of Sciences 117, 14721-14729 (2020). DOI: 10.1073/pnas.2002342117 [link]
21. Deactivation and Regeneration of Carbon Supported Pt and Ru Catalysts in Aqueous Phase Hydrogenation of 2-Pentanone
J. Huo, H. Pham, Y. Cheng, H. Lin, L. T. Roling, A. K. Datye, B. H. Shanks, Catalysis Science & Technology 10, 3047-3056 (2020). DOI: 10.1039/D0CY00163E [link]
20. Silicene, Siloxene, or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide
B. J. Ryan, M. P. Hanrahan, Y. Wang, U. Ramesh, C. K. A. Nyamekye, R. D. Nelson, Z. Liu, C. Huang, B. Whitehead, J. Wang, L. T. Roling, E. A. Smith, A. J. Rossini, M. G. Panthani, Chemistry of Materials 32, 795-804 (2020). DOI: 10.1021/acs.chemmater.9b04180 [link] (Journal Cover Image)
19. Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision
T. S. Choksi, L. T. Roling, V. Streibel, F. Abild-Pedersen, Journal of Physical Chemistry Letters 10, 1852-1859 (2019). DOI: 10.1021/acs.jpclett.9b00475 [link]
18. A Coordination-Based Model for Transition Metal Alloy Nanoparticles
L. T. Roling, T. S. Choksi, F. Abild-Pedersen, Nanoscale 11, 4438-4452 (2019). DOI: 10.1039/C9NR00959K [link]
17. Nature of Lone-Pair–Surface Bonds and Their Scaling Relations
A. Kakekhani, L. T. Roling, A. Kulkarni, A. A. Latimer, H. Abroshan, J. Schumann, H. AlJama, S. Siahrostami, S. Ismail-Beigi, F. Abild-Pedersen, J. K. Nørskov, Inorganic Chemistry 57, 7222-7238 (2018). DOI: 10.1021/acs.inorgchem.8b00902 [link]
16. Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability
L. T. Roling and F. Abild-Pedersen, ChemCatChem 10, 1643-1650 (2018). DOI: 10.1002/cctc.201701841 [link]
15. Configurational Energies of Nanoparticles Based on Metal-Metal Coordination
L. T. Roling, L. Li, F. Abild-Pedersen, The Journal of Physical Chemistry C 121, 23002-23010 (2017). DOI: 10.1021/acs.jpcc.7b08438 [link]
14. Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts
L. T. Roling, M. Mavrikakis, Nanoscale 7, 15005-15017 (2017). DOI: 10.1039/C7NR04779G [link]
13. Understanding the Thermal Stability of Palladium-Platinum Core-Shell Nanocrystals by In Situ Transmission Electron Microscopy and Density Functional Theory
M. Vara, L. T. Roling, X. Wang, A. O. Elnabawy, Z. D. Hood, M. Chi, M. Mavrikakis, Y. Xia, ACS Nano 11, 4571-4581 (2017). DOI: 10.1021/acsnano.6b08692 [link]
12. Thermal Stability of Metal Nanocrystals: An Investigation of the Surface and Bulk Reconstructions of Pd Concave Icosahedra
K. D. Gilroy, A. O. Elnabawy, T. H. Yang, L. T. Roling, J. Howe, M. Mavrikakis, Y. Xia, Nano Letters 17, 3655-3661 (2017). DOI: 10.1021/acs.nanolett.7b00844 [link]
11. Design of Chemoresponsive Liquid Crystals through Integration of Computational Chemistry and Experimental Studies
T. Szilvási, L. T. Roling, H. Yu, P. Rai, S. Choi, R. J. Twieg, M. Mavrikakis, N. L. Abbott, Chemistry of Materials 29, 3563-3571 (2017). DOI: 10.1021/acs.chemmater.6b05430 [link]
10. Towards First-Principles Molecular Design of Liquid Crystal-Based Chemoresponsive Systems
L. T. Roling, J. Scaranto, J. A. Herron, H. Yu, S. Choi, N. L. Abbott, M. Mavrikakis, Nature Communications 7, 13338 (2016). DOI: 10.1038/ncomms13338 [link]
9. Synthesis and Characterization of Pt-Ag Alloy Nanocages with Enhanced Activity and Durability Toward Oxygen Reduction
X. Yang, L. T. Roling, M. Vara, A. O. Elnabawy, M. Zhao, Z. D. Hood, S. Bao, M. Mavrikakis, Y. Xia, Nano Letters 16, 6644-6649 (2016). DOI: 10.1021/acs.nanolett.6b03395 [link]
8. Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered-Cubic Structure by Templating with Pd Nanocubes
M. Zhao, L. Figueroa-Cosme, A. O. Elnabawy, M. Vara, X. Yang, L. T. Roling, M. Chi, M. Mavrikakis, Y. Xia, Nano Letters 16, 5310-5317 (2016). DOI: 10.1021/acs.nanolett.6b02795 [link]
7. Dimethyl Ether Electro-Oxidation on Platinum Surfaces
L. T. Roling, J. A. Herron, W. Budiman, P. Ferrin, M. Mavrikakis, Nano Energy 29, 428-438 (2016). DOI: 10.1016/j.nanoen.2016.02.041 [link]
6. Platinum-Based Nanocages with Subnanometer-Thick Walls and Well-Defined, Controllable Facets
L. Zhang, L. T. Roling, X. Wang, M. Vara, M. Chi, J. Liu, S.-I. Choi, J. Park, Z. Xie, J. A. Herron, M. Mavrikakis, Y. Xia, Science 349, 412-416 (2015). DOI: 10.1126/science.aab0801 [link]
5. Palladium-Platinum Core-Shell Icosahedra with Substantially Enhanced Activity and Durability Towards Oxygen Reduction
X. Wang, S.-I. Choi, L. T. Roling, M. Luo, C. Ma, L. Zhang, M. Chi, J. Liu, Z. Xie, J. A. Herron, M. Mavrikakis, Y. Xia, Nature Communications 6, 7594 (2015). DOI: 10.1038/ncomms8594 [link]
4. Atomic Layer-by-Layer Deposition of Platinum on Palladium Octahedra for Enhanced Catalysts toward the Oxygen Reduction Reaction
J. Park, L. Zhang, S-I. Choi, L. T. Roling, N. Lu, J. A. Herron, S. Xie, J. Wang, M. J. Kim, M. Mavrikakis, Y. Xia, ACS Nano 9, 2635-2647 (2015). DOI: 10.1021/nn506387w [link]
3. The Nature of the Fe-Graphene Interface at the Nanometer Level
M. Cattelan, G. Peng, E. Cavaliere, L. Artiglia, A. Barinov, L. T. Roling, M. Favaro, I. Píš, S. Nappini, E. Magnano, F. Bondino, L. Gavioli, S. Agnoli, M. Mavrikakis, G. Granozzi, Nanoscale 7, 2450-2460 (2015). DOI: 10.1039/C4NR04956J [link]
2. Atomic Layer-by-Layer Deposition of Pt on Pd Nanocubes for Catalysts with Enhanced Activity and Durability Toward Oxygen Reduction
S. Xie, S.-I. Choi, N. Lu, L. T. Roling, J. A. Herron, L. Zhang, J. Park, J. Wang, M. J. Kim, Z. Xie, M. Mavrikakis, Y. Xia, Nano Letters 14, 3570-3576 (2014). DOI: 10.1021/nl501205j [link]
1. Significant Quantum Effects in Hydrogen Activation
G. Kyriakou, E. R. M. Davidson, G. Peng, L. T. Roling, S. Singh, M. B. Boucher, M. D. Marcinkowski, M. Mavrikakis, A. Michaelides, E. C. H. Sykes, ACS Nano 8, 4827 (2014). DOI: 10.1021/nn500703k [link]