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1. Acetic Acid Adsorption and Reactions on Pt and Ni

   Lotanna Ezeonu, Jason P. (June 2022, North American Catalysis Society Meeting (NAM-27) Conference in New York, NY in 2022)

   Lotanna Ezeonu, Jason P. Robbins, Ziyu Tang, Xiaofang Yang, Bruce E. Koel, Simon G. Podkolzin, "Acetic Acid Adsorption and Reactions on Pt and Ni", North American Catalysis Society Meeting (NAM-27) Conference in New York, NY in 2022, Presentation number Wed-P-88, https://nam.confex.com/nam/2022/meetingapp.cgi/Paper/28396 

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2. Selective Oxidation of Ethanol over Zeolite-Supported Gold Catalysts

   Yiteng Zheng, Yue Qi (June 2022, North American Catalysis Society Meeting (NAM-27) Conference, New York, NY, 2022)

   Yiteng Zheng, Yue Qi, Junzhi Tan, Simon G. Podkolzin, Bruce E. Koel, "Selective Oxidation of Ethanol over Zeolite-Supported Gold Catalysts", North American Catalysis Society Meeting (NAM-27) Conference, New York, NY, 2022, Presentation number Wed-P-94. https://nam.confex.com/nam/2022/meetingapp.cgi/Paper/29726 

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3. A multi-scale study for detwinning in nanotwinned Ni-Cr and Ni-Fe alloys

   https://doi.org/10.1557/s43578-025-01704-6  

   Shen, Yixi; Beyerlein, Irene J (January 2026, Journal of Materials Research)

   Abstract Nanotwins (NTs) significantly enhance strength and thermal stability of face-centered cubic (FCC) alloys compared to coarse-grained counterparts. However, alloying elements can affect NT stability at elevated temperatures. We combined molecular dynamics (MD) simulations with a recently developed anisotropic multi-phase phase field model to investigate NT stability in two Ni-based binary alloys: Ni–Cr and Ni–Fe. MD simulations reveal Ni–Fe alloys have higher intrinsic stacking fault energies compared to Ni–Cr alloys across similar solute concentrations. Moreover, solute effects on incoherent twin boundary (ITB) energies differ notably. ITB mobility exhibits Arrhenius behavior within the studied temperature range. Phase field simulations, incorporating MD-derived mobility laws, demonstrate that NT/grain boundary detachment and subsequent detwinning strongly depend on annealing temperature and NT thickness, particularly above 0.4 homologous temperature. These insights aid in designing nanotwinned Ni-based alloys with improved thermal stability and mechanical properties; in particular, additional Cr or Fe content can significantly elevate the onset temperature of NT motion. Graphical abstract 

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4. Composition-driven nanotwin engineering in sputtered Ni-Fe and Ni-Cr films: linking fault energetics to twin thickness

   https://doi.org/10.1016/j.actamat.2025.121890  

   Yazdani, Mohammad Hadi; Liang, Aoyan; Maldonado_Otero, Ashley J; Liu, Yi; Farkas, Diana; Hodge, Andrea M; Rupert, Timothy J; Beyerlein, Irene J; Branicio, Paulo S (January 2026, Acta Materialia)

   In this study, molecular dynamics (MD) simulations are combined with magnetron co-sputtering experiments to examine how Ni-Fe and Ni-Cr compositions affect defect energetics and twin microstructure in thin films. These simulations represent the first direct modeling of nanotwin formation during atomistic deposition. Ensemble MD simulations reveal substantial stochastic variability in grain structure and twin development across deposition runs, yet clear compositional trends emerge. Cr-rich Ni-Cr alloys form dense twin networks with narrow spacing, while Fe-rich Ni-Fe alloys exhibit fewer twins with significantly larger spacing. Scanning transmission electron microscopy (STEM) of Ni-Cr films confirms the predicted high twin density and reduced spacing, validating the link between alloy composition and growth twin formation. Notably, both simulations and experiments reveal that the distribution of twin boundary spacings is log-normal, reflecting the stochastic nature of twin nucleation during deposition. Composition-dependent maps from MD simulations further demonstrate that small variations in Ni-Cr and Ni-Fe chemistry can systematically tune twin boundary formation and enable the design of nanoscale twin architectures. This integrated computational-experimental study establishes a clear inverse relationship between stacking fault energy and average twin spacing, offering a pathway for engineering nanostructured coatings with tailored twin networks and enhanced properties. 

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5. Organometallic Ni( ii ), Ni( iii ), and Ni( iv ) complexes relevant to carbon–carbon and carbon–oxygen bond formation reactions

   https://doi.org/10.1039/D1QI01486B  

   Magallón, C.; Griego, L.; Hu, C. H.; Company, A.; Ribas, X.; Mirica, L. M. (March 2022, Inorganic Chemistry Frontiers)

   Herein, the pyridinophanetetradentate ligand 3,6,9-trimethyl-3,6,9,15-tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-triene, PyNMe 3 , is used to isolate and structurally characterize well-defined organometallic Ni( ii ) and Ni( iii ) complexes bearing the cycloneophyl fragment, an alkyl/aryl C-donor ligand. Furthermore, spectroscopic and cryo-mass spectrometry studies suggest the formation of a transient Ni( iv ) organometallic complex, and its relevance to C–C and C–O bond formation reactivity studies is discussed. 

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