Publications

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

16. Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

L. T. Roling, F. Abild-Pedersen, ChemCatChem 10, 1643-1650 (2018). DOI: 10.1002/cctc.201701841

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

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

K. D. Gilroy, A. O. Elnabawy, T. H. Yang, L. T. Roling, J. Howe, M. Mavrikakis, Y. Xia, Nano Letters 173655-3661 (2017). DOI: 10.1021/acs.nanolett.7b00844

12. Design of Chemoresponsive Liquid Crystals Through Integration of Computational Chemistry and Experimental Studies

T. Szilvási, L. T. Roling, H. Yu, P. Rai, S.-I. Choi, R. J. Twieg, M. Mavrikakis, N. L. Abbott, Chemistry Of Materials 29, 3563-3571 (2017). DOI: 10.1021/acs.chemmater.6b05430

11. Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts

L. T. Roling, M. Mavrikakis, Nanoscale 9, 15005-15017 (2017). DOI: 10.1039/C7NR04779G

10. 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

9. 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

8. 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

7. Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered Cubic Structure by Templating with Pd Nanocubes

M. Zhao, L. F. 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

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. Choi, J. Park, J. A. Herron, Z. Xie, M. Mavrikakis, Y. Xia, Science 24, 412-416 (2015). DOI: 10.1126/science.aab0801

5. Palladium-Platinum Core-Shell Icosahedra with Substantially Enhanced Activity and Durability Towards Oxygen Reduction

X. Wang, S. 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 

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

3. The Nature of the Fe–Graphene Interface at the Nanometer Level

M. Cattelan, G. W. 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

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

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, 4827–4835 (2014). DOI: 10.1021/nn500703k

18. A coordination-based model for transition metal alloy nanoparticles

Luke T. RolingTej S. Choksi and Frank Abild-Pedersen, Nanoscale 11, 4438-4452 (2019). DOI: 10.1039/C9NR00959K

18. A coordination-based model for transition metal alloy nanoparticles

Luke T. RolingTej S. Choksi and Frank Abild-Pedersen, Nanoscale 11, 4438-4452 (2019). DOI: 10.1039/C9NR00959K

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

16. Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

L. T. Roling, F. Abild-Pedersen, ChemCatChem 10, 1643-1650 (2018). DOI: 10.1002/cctc.201701841

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

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

K. D. Gilroy, A. O. Elnabawy, T. H. Yang, L. T. Roling, J. Howe, M. Mavrikakis, Y. Xia, Nano Letters 173655-3661 (2017). DOI: 10.1021/acs.nanolett.7b00844

12. Design of Chemoresponsive Liquid Crystals Through Integration of Computational Chemistry and Experimental Studies

T. Szilvási, L. T. Roling, H. Yu, P. Rai, S.-I. Choi, R. J. Twieg, M. Mavrikakis, N. L. Abbott, Chemistry Of Materials 29, 3563-3571 (2017). DOI: 10.1021/acs.chemmater.6b05430

11. Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts

L. T. Roling, M. Mavrikakis, Nanoscale 9, 15005-15017 (2017). DOI: 10.1039/C7NR04779G

10. 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

9. 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

8. 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

7. Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered Cubic Structure by Templating with Pd Nanocubes

M. Zhao, L. F. 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

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. Choi, J. Park, J. A. Herron, Z. Xie, M. Mavrikakis, Y. Xia, Science 24, 412-416 (2015). DOI: 10.1126/science.aab0801

5. Palladium-Platinum Core-Shell Icosahedra with Substantially Enhanced Activity and Durability Towards Oxygen Reduction

X. Wang, S. 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 

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

3. The Nature of the Fe–Graphene Interface at the Nanometer Level

M. Cattelan, G. W. 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

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

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, 4827–4835 (2014). DOI: 10.1021/nn500703k

22. Silicene, Siloxene, or Silicane? Revealing the Structure and Optical Properties of Silicon Nanosheets Derived from Calcium Disilicide

21. Deactivation and regeneration of carbon supported Pt and Ru catalysts in aqueous phase hydrogenation of 2-pentanone

20. Revealing the structure of a catalytic combustion active-site ensemble combining uniform nanocrystal catalysts and theory insights

A. Yang, T. Choksi, V. Streibel, H. Aljama, C. J. Wrasman, L. T. Roling, E. D. Goodman, D. Thomas, S. R. Bare, 

R. S. Sánchez-Carrera, A. Schäfer, Y. Li, F. Abild-Pedersen, M. Cargnello, Proceedings of the National Academy of Sciences (Accepted) (2020) DOI: 10.1073/pnas.2002342117

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, The Journal of Physical Chemistry Letters 10, 1852-1859 (2019). DOI: 10.1021/acs.jpclett.9b00475

18. A Coordination-Based Model for Transition Metal Alloy Nanoparticles

L. T. RolingT. S. Choksi, F. Abild-Pedersen, Nanoscale 11, 4438-4452 (2019). DOI: 10.1039/C9NR00959K

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

16. Structure-Sensitive Scaling Relations: Adsorption Energies from Surface Site Stability

L. T. Roling, F. Abild-Pedersen, ChemCatChem 10, 1643-1650 (2018). DOI: 10.1002/cctc.201701841

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

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

K. D. Gilroy, A. O. Elnabawy, T. H. Yang, L. T. Roling, J. Howe, M. Mavrikakis, Y. Xia, Nano Letters 173655-3661 (2017). DOI: 10.1021/acs.nanolett.7b00844

12. Design of Chemoresponsive Liquid Crystals Through Integration of Computational Chemistry and Experimental Studies

T. Szilvási, L. T. Roling, H. Yu, P. Rai, S.-I. Choi, R. J. Twieg, M. Mavrikakis, N. L. Abbott, Chemistry Of Materials 29, 3563-3571 (2017). DOI: 10.1021/acs.chemmater.6b05430

11. Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts

L. T. Roling, M. Mavrikakis, Nanoscale 9, 15005-15017 (2017). DOI: 10.1039/C7NR04779G

10. 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

9. 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

8. 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

7. Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered Cubic Structure by Templating with Pd Nanocubes

M. Zhao, L. F. 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

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. Choi, J. Park, J. A. Herron, Z. Xie, M. Mavrikakis, Y. Xia, Science 24, 412-416 (2015). DOI: 10.1126/science.aab0801

5. Palladium-Platinum Core-Shell Icosahedra with Substantially Enhanced Activity and Durability Towards Oxygen Reduction

X. Wang, S. 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 

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

3. The Nature of the Fe–Graphene Interface at the Nanometer Level

M. Cattelan, G. W. 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

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

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, 4827–4835 (2014). DOI: 10.1021/nn500703k

©2018 by Roling Catalysis Group

  • Roling Group

Roling Catalysis Group

Iowa State University

Department of Chemical & Biological Engineering

618 Bissell Road, Ames IA 50011-1098

roling@iastate.edu