View on GitHub

Martirez | Chemical and Materials Modeling

         

Patents

  1. L. Li, J. M. P. Martirez, and E. A. Carter, Mo-doped graphene-like GaN monolayer as electrocatalyst for artificial ammonia synthesis via nitrogen reduction reaction. Provisional US patent application no. 63/033,325 (filed on June 2, 2020)
  2. J. M. P. Martirez and E. A. Carter, Fe-Cu and Fe-Ag as primary-secondary co-dopants into NiOOH for enhanced electrochemical molecular oxygen evolution catalysis. Provisional US patent application no. 62/948,392 (filed on December 16, 2019)
  3. J. M. P. Martirez and E. A. Carter, Plasmonic Haber-Bosch catalysts based on surface-doped Au nanoparticles. provisional patent application No. 62/638,728 (filed on: March 5, 2018)
  4. J. M. P. Martirez, S. Kim, and A. M. Rappe, Synergistic Oxygen Evolving Activity of Non-Stoichiometric Surfaces. United States Letters Patent No.: 9,469,908. Issued October 18, 2016

Publications

    2021

  1. A. Acosta, J. M. P. Martirez, N. Lim, J. P. Chang, and E. A. Carter, Relationship between ferroelectric polarization and stoichiometry of HfO2 surfaces. Physical Review Materials, 5, 124417 (2021)
  2. L. Li, J. M. P. Martirez, and E. A. Carter, Identifying an Alternative Hydride Transfer Pathway for CO2 Reduction on CdTe(111) and CuInS2(112) Surfaces. Advanced Theory and Simulations, 2100413 (2021)
  3. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, The Coupled Effects of Temperature, Pressure, and pH on Water Oxidation Thermodynamics and Kinetics, ACS Catalysis, 11, 11305-11319 (2021)
  4. J. M. P. Martirez and E. A. Carter, Metal-to-ligand-charge-transfer spectrum of a Ru-bipyridine-sensitized TiO2 cluster from embedded multi-configurational excited-state theory, Journal of Physical Chemistry A, 125, 4998-5013 (2021)

  5. J. M. P. Martirez and E. A. Carter, Projector-free capped-fragment scheme within density functional embedding theory for covalent and ionic compounds, Journal of Chemical Theory and Computation, 7, 4105-4121 (2021)

  6. L. Zhou, M. Lou, J. L. Bao, C. Zhang, J. G. Liu, J. M. P. Martirez, S. Tian, D. F. Swearer, H. Robatjazi, E. A. Carter, P. Nordlander, and N. J. Halas, Hot carrier multiplication in plasmonic photocatalysis, Proceedings of the National Academy of Sciences U.S.A., 118, e2022109118 (2021)
  7. Q. Zhao, J. M. P. Martirez, and E. A. Carter, Revisiting understanding of electrochemical CO2 reduction on Cu(111): competing proton-coupled electron transfer reaction mechanisms revealed by embedded correlated wavefunction theory. Journal of the American Chemical Society, 143, 6152-6164 (2021)
  8. J. M. P. Martirez, J. L. Bao, and E. A. Carter, First-Principles Insights into Plasmon-Induced Catalysis. Annual Review of Physical Chemistry, 72, 99-119 (2021)

  9. R. Sheil, J. M. P. Martirez, X. Sang, E. A. Carter, and J. P. Chang, Precise control of nanoscale Cu etching via gas-phase oxidation and chemical complexation. Journal of Physical Chemistry C, 125, 1819-1832 (2021)

    10. 2020

  10. L. Li, J. M. P. Martirez, and E. A. Carter, Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-doped g-GaN Monolayer. ACS Catalysis, 10, 12841-12857 (2020)
  11. Q. Zhao, X. Zhang, J. M. P. Martirez, and E. A. Carter, Benchmarking an embedded adaptive sampling configuration interaction method for surface reactions: H2 desorption from and CH4 dissociation on Cu(111). Journal of Chemical Theory and Computation, 16, 7078–7088 (2020)
  12. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, Why do we use the materials and operating conditions we use for heterogeneous (photo)electrochemical water splitting? ACS Catalysis, 10, 11177-111234 (2020)
  13. J. M. P. Martirez, and E. A. Carter, Secondary transition-metal dopants for enhanced electrochemical O2 formation and desorption on Fe-doped β-NiOOH. ACS Energy Letters, 5, 962-967 (2020)

  14. J. M. P. Martirez, and E. A. Carter, Noninnocent influence of host β-NiOOH redox activity on transition metal dopants’ efficacy as active sites in electrocatalytic water oxidation. ACS Catalysis, 10, 2720-2734 (2020)

  15. A. G. Rajan, J. M. P. Martirez, and E. A. Carter, Facet-Independent Oxygen Evolution Activity of Pure β-NiOOH: Different Chemistries Leading to Similar Overpotentials. Journal of the American Chemical Society, 142, 3600-3612 (2020)
  16. L. Zhou, J. M. P. Martirez, J. Finzel, C. Zhang, D. F. Swearer, S. Tian, H. Robatjazi, M. Lou, L. Dong, L. Henderson, P. Christopher, E. A. Carter, P. Nordlander, N. J. Halas, Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts. Nature Energy, 5, 61-70 (2020)

    17. 2019

  17. D. F. Swearer, H. Robatjazi, J. M. P. Martirez, M. Zhang, L. Zhou, E. A. Carter, P. Nordlander, and N. J. Halas, Plasmonic Photocatalysis of Nitrous Oxide into N2 and O2 using Aluminum-Iridium Antenna-Reactor Nanoparticles. ACS Nano, 13, 8076-8086 (2019)
  18. J. M. P. Martirez, and E. A. Carter, Unraveling Oxygen Evolution on Iron-Doped β-Nickel Oxyhydroxide: the Key Role of Highly Active Molecular-like Sites. Journal of the American Chemical Society, 141, 693-705 (2019)

  19. Z. Chen, J. M. P. Martirez, P. Zahl, E. A. Carter, and B. E. Koel, Self-Assembling of Formic Acid on the Partially Oxidized p(2x1) Cu(110) Surface Reconstruction at Low Coverages. The Journal of Chemical Physics, 150, 041720 (2019)

    20. 2018

  20. A. J. Tkalych, J. M. P. Martirez, and E. A. Carter, Thermodynamic evaluation of trace-amount transition-metal ion doping in NiOOH films. J. Electrochem. Soc., 165, F907-F913 (2018)
  21. J. M. P. Martirez, and E. A. Carter, Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces. Chem. Mater., 30, 5205-5219 (2018)

  22. A. J. Tkalych, J. M. P. Martirez, and E. A. Carter, Effect of transition-metal-ion dopants on the oxygen evolution reaction on NiOOH(0001). Phys. Chem. Chem. Phys., 20, 19525-19531 (2018)
  23. L. D. Chen, M. Bajdich, J. M. P. Martirez, C. M. Krauter, J. A. Gauthier, E. A. Carter, A. C. Luntz, K. Chan, and J. K. Nørskov, Understanding the apparent fractional charge of ions in the aqueous electrochemical double layer. Nat. Commun., 9:3202 (2018)
  24. R. B. Wexler, J. M. P. Martirez, and A. M. Rappe, Chemical Pressure-Driven Enhancement of the Hydrogen Evolving Activity of Ni2P from Nonmetal Surface Doping Interpreted via Machine Learning. J. Am. Chem. Soc.,140, 4678-4683 (2018)

    25. 2017

  25. J. M. P. Martirez, and E. A. Carter, Prediction of a Low-Temperature N2 Dissociation Catalyst Exploiting Near IR-to-Visible Light Nanoplasmonics. Sci. Adv., 3, eaao4710 (2017)

  26. R. B. Wexler, J. M. P. Martirez, and A. M. Rappe, Active Role of Phosphorus in the Hydrogen Evolving Activity of Nickel Phosphide (0001) Surfaces. ACS Catal., 7, 7718-7725 (2017)

  27. J. M. P. Martirez, and E. A. Carter, Excited-State N2 Dissociation Pathway on Fe-Functionalized Au. J. Am. Chem. Soc., 139, 4390-4398 (2017)

    28. 2016

  28. D. F. Swearer, H. Zhao, L. Zhou, C. Zhang, H. Robatjazi, J. M. P. Martirez, C. M. Krauter, S. Yazdi, M. J. McClain, E. Ringe, E. A. Carter, P. Nordlander, N. J. Halas, Heterometallic Antenna-Reactor Complexes for Photocatalysis. Proc. Natl. Acad. Sci. 113, 8916-8920 (2016)
  29. R. B. Wexler, J. M. P. Martirez, and A. M. Rappe, Stable Phosphorus Enriched (0001) Surfaces of Nickel Phosphides. Chem. Mater. 28, 5365-5372 (2016)

  30. J. M. P. Martirez, and E. A. Carter, Thermodynamic Constraints in Using AuM (M= Fe, Co, Ni and Mo) Alloys as N2 Dissociation Catalysts: Functionalizing a Plasmon-Active Metal. ACS Nano 10, 2940-2949 (2016)

    31. 2015

  31. Y. Qi, J. M. P. Martirez, W. A. Saidi, J.J. Urban, W.S. Yun, J.E. Spanier and A. M. Rappe, Modified Schottky emission to explain thickness dependence and slow depolarization in BaTiO3 nanowires. Phys. Rev. B 91, 245431 (2015)
  32. J. M. P. Martirez, S. Kim, E. H. Morales, B. T. Diroll, M. Cargnello, T. R. Gordon, C. B. Murray, D. A. Bonnell, and A. M. Rappe, Synergistic Oxygen Evolving Activity of a TiO2-rich Reconstructed SrTiO3(001) Surface. J. Am. Chem. Soc. 137, 2939-2947 (2015)

  33. C. Baeumer, D. Saldana-Greco, J. M. P. Martirez, A. M. Rappe, M. Shim, and L. W. Martin, Ferroelectrically Driven Spatial Carrier Density Modulation in Graphene. Nat. Commun. 6:6136 (2015)

    34. 2014

  34. W. A. Saidi, J. M. P. Martirez, and A. M. Rappe, Strong Reciprocal Interaction between Polarization and Surface Stoichiometry in Ferroelectric Oxides. Nano Lett. 14, 6711-6717 (2014)

  35. N. Koocher, J. M. P. Martirez, and A. M. Rappe, Theoretical Model of Oxidative Adsorption of Water on a Highly Reduced Reconstructed Oxide Surface. J. Phys. Chem. Lett. 5, 3408-3414 (2014)
  36. E. H. Morales, J. M. P. Martirez, W. A. Saidi, A. M. Rappe, and D. A. Bonnell, Coexisting Surface Phases and Coherent One-Dimensional Interfaces on BaTiO3(001). ACS Nano 8, 4465-4473 (2014)

    37. 2012

  37. J. M. P. Martirez, E. H. Morales, W. A. Saidi, D. A. Bonnell, and A. M. Rappe, Atomic and Electronic Structure of the BaTiO3 (001) (√5× √5) R26.6° Surface Reconstruction. Phys. Rev. Lett. 109, 256802 (1-5) (2012)