Graeme Henkelman

About

Graeme Henkelman is the George W. Watt Centennial Professor at the University of Texas. His contact information includes his email henkelman@utexas.edu, office location WEL 3.160, and phone number (512) 769-3180. The page indicates his role as a professor and his association with the university, but does not provide specific details about his research focus, background, or key contributions.

Research topics

• Chemistry
• Organic chemistry
• Materials science
• Inorganic chemistry
• Physical chemistry
• Nanotechnology
• Photochemistry
• Chemical engineering
• Computer Science
• Optics

Selected publications

• Sulfur Loading and Speciation Control the Hydrophobicity, Electron Transfer, Reactivity, and Selectivity of Sulfidized Nanoscale Zerovalent Iron

  Advanced Materials · 2020 · 378 citations

  O), with an electron efficiency of up to 70%, and these values are 54-fold, 98-fold, and 160-fold higher than for NZVI, respectively. These findings can guide the rational design of robust SNZVI with properties tailored for specific application scenarios.

  DOI

• Iridium single atoms incorporated in Co3O4 efficiently catalyze the oxygen evolution in acidic conditions

  Nature Communications · 2022 · 368 citations

  in acidic conditions. Moreover, the catalyst preparation can be easily scaled up to gram-level per batch. The present approach highlights the concept of constructing single noble metal atoms incorporated cost-effective metal oxides catalysts for practical applications.

  DOI

• Intrinsic Activity of Metal Centers in Metal–Nitrogen–Carbon Single-Atom Catalysts for Hydrogen Peroxide Synthesis

  Journal of the American Chemical Society · 2020 · 280 citations

  Metal–nitrogen–carbon (M–N–C) single-atom catalysts (SACs) show high catalytic activity for many important chemical reactions. However, an understanding of their intrinsic catalytic activity remains ambiguous because of the lack of well-defined atomic structure control in current M–N–C SACs. Here, we use covalent organic framework SACs with an identical metal coordination environment as model catalysts to elucidate the intrinsic catalytic activity of various metal centers in M–N–C SACs. A pH-uni…

  DOI

• Cu<i>_x</i>Ir_1–<i>x</i> Nanoalloy Catalysts Achieve Near 100% Selectivity for Aqueous Nitrite Reduction to NH₃

  ACS Catalysis · 2020 · 95 citations

  Senior authorCorresponding

  Nitrite (NO2–) is an abundant contaminant in nature that threatens human health. A catalytic process that converts NO2– to less harmful products has been proven to be an effective strategy for NO2– removal. Most previous studies, however, targeted selectivity toward N2 using Pd catalysts, which severely limits the potential for the recovery of value-added byproducts from the catalytic process. Here, we report experimental and theoretical evidence that both Ir and CuxIr(100–x) nanoparticles posse…

  DOI

• PdAg Alloy Nanocatalysts: Toward Economically Viable Nitrite Reduction in Drinking Water

  ACS Catalysis · 2020 · 88 citations

  Nitrite (NO2–) is the primary reduction product of nitrate (NO3–), which is the most predominant contaminant in global freshwater. Both species present major environmental challenges; NO2– is also highly toxic to humans. Available technologies for the removal of NO3– and NO2– from potable water are hampered by a number of issues, which limit their widespread usage. Catalytic degradation of NO3– and NO2– is a potentially disruptive technology. However, the high cost of palladium metal required fo…

  DOI

Recent grants

• Beyond harmonic transition state theory for accelerating molecular dynamics

  NSF · $492k · 2012–2016

• CAREER: Methods for Calculating Molecular Dynamics over Long Time Scales

  NSF · $555k · 2007–2013

• Collaborative Research: CDS&E: Experimentally verified nano-oxidation simulations of Cu surfaces

  NSF · $315k · 2014–2018

Frequent coauthors

• Hao Li

  Tohoku University

  57 shared

• Penghao Xiao

  Dalhousie University

  49 shared

• C. Buddie Mullins

  The University of Texas at Austin

  45 shared

• Richard M. Crooks

  Antrim Area Hospital

  43 shared

• Kihyun Shin

  41 shared

• Hannes Jónsson

  36 shared

• Simon M. Humphrey

  The University of Texas at Austin

  35 shared

• Naman Katyal

  The University of Texas at Austin

  33 shared

Labs

• Henkelman LabPI

Similar researchers at University of Texas at Austin

• J. Thomas Brennah-70
• Brian Belardih-18
• Eman Alasadih-2