Publications (2021)

  1. O'Nolan, Daniel ; Zhao, Haiyan ; Chen, Zhihengyu ; Grenier, Antonin ; Beauvais, Michelle L.; Nenoff, Tina M.; Newton, Mark A.; Chupas, Peter J.; Chapman, Karena W. A multimodal analytical toolkit to resolve correlated reaction pathways: The case of nanoparticle formation in zeolites , Chem Sci, 12, 13836 (2021) [10.1039/D1SC04232G ]

  2. Fahr, Steffen ; Powell, Julian ; Favero, Alice ; Giarrusso, Anthony J.; Lively, Ryan P.; Realff, Matthew J. Assessing the physical potential capacity of direct air capture with integrated supply of low‐carbon energy sources , Greenhouse Gases: Science and Technology, (2021) [10.1002/ghg.2136]

  3. Sharma, Lohit ; Jiang, Xiao ; Wu, Zili ; DeLaRiva, Andrew ; Datye, Abhaya K.; Baltrus, John ; Rangarajan, Srinivas ; Baltrusaitis, Jonas Atomically Dispersed Tin-Modified γ-alumina for Selective Propane Dehydrogenation under H2S Co-feed , ACS Catalysis, 11, 13472 - 13482 (2021) [10.1021/acscatal.1c02859] [UNCAGE-ME] more details

  4. Fung, Victor ; Zhang, Jiaxin ; Juarez, Eric ; Sumpter, Bobby G. Benchmarking graph neural networks for materials chemistry , npj Computational Materials, 7, (2021) [10.1038/s41524-021-00554-0]

  5. Gu, Chenkai ; Yu, Zhenzi ; Liu, Jing ; Sholl, David S. Construction of an Anion-Pillared MOF Database and the Screening 2 of MOFs Suitable for Xe/Kr Separation , ACS Applied Materials & Interfaces, 13, 11039 - 11049 (2021) [10.1021/acsami.1c00152]

  6. Ganesan, Arvind ; Purdy, Stephen C.; Yu, Zhenzi ; Bhattacharyya, Souryadeep ; Page, Katharine ; Sholl, David S.; Nair, Sankar Controlled Demolition and Reconstruction of Imidazolate and Carboxylate Metal–Organic Frameworks by Acid Gas Exposure and Linker Treatment , Industrial & Engineering Chemistry Research, 60, 15582 - 15592 (2021) [10.1021/acs.iecr.1c03296]

  7. Cao, Xinyu ; Pu, Tiancheng ; Lis, Bar Mosevitzky; Wachs, Israel E.; Peng, Chong ; Zhu, Minghui ; Hu, Yongkang Controlling the Reconstruction of Ni/CeO2 Catalyst during Reduction for Enhanced CO Methanation , Engineering, (2021) [10.1016/j.eng.2021.08.023]

  8. Holmes, Hannah E.; Lively, Ryan P.; Realff, Matthew J. Defining Targets for Adsorbent Material Performance to Enable Viable BECCS ProcessesDefining Targets for Adsorbent Material Performance to Enable Viable BECCS Processes , JACS Au, 1, 795 - 806 (2021) [10.1021/jacsau.0c00127]

  9. Moeini, Behnam ; Linford, Matthew R.; Fairley, Neal ; Barlow, Anders ; Cumpson, Peter ; Morgan, David ; Fernandez, Vincent ; Baltrusaitis, Jonas Definition of a new (Doniach‐Sunjic‐Shirley) peak shape for fitting asymmetric signals applied to reduced graphene oxide/graphene oxide XPS spectra , Surface and Interface Analysis, (2021) [10.1002/sia.7021]

  10. Metz, Peter C.; Purdy, Stephen C.; Ryder, Matthew R.; Ganesan, Arvind ; Nair, Sankar ; Page, Katharine Detailed total scattering analysis of disorder in ZIF-8 , JOURNAL OF APPLIED CRYSTALLOGRAPHY, 54, 759-767 (2021) [10.1107/S1600576721002843]

  11. Sharma, Lohit ; Baltrus, John P.; Rangarajan, Srinivas ; Baltrusaitis, Jonas Elucidating the underlying surface chemistry of Sn/Al2O3 catalysts during the propane dehydrogenation in the presence of H2S co-feed , Applied Surface Science, 573, 151205 (2021) [10.1016/j.apsusc.2021.151205]

  12. Pu, Tiancheng ; Shen, Liang ; Liu, Xianglin ; Cao, Xinyu ; Xu, Jing ; Wachs, Israel E.; Zhu, Minghui Formation and influence of surface hydroxyls on product selectivity during CO2 hydrogenation by Ni/SiO2 catalysts , Journal of Catalysis, 400, 228 - 233 (2021) [10.1016/j.jcat.2021.06.008]

  13. Liu, Jiaxu ; He, Ning ; Zhang, Zhenmei ; Yang, Jinpeng ; Jiang, Xiao ; Zhang, Zhuolei ; Su, Ji ; Shu, Miao ; Si, Rui ; Xiong, Guang ; bin Xie, Hong- ; Vilé, Gianvito Highly-Dispersed Zinc Species on Zeolites for the Continuous and Selective Dehydrogenation of Ethane with CO2 as a Soft Oxidant , ACS Catalysis, 11, 2819 - 2830 (2021) [10.1021/acscatal.1c00126]

  14. Gong, Yutao ; Chen, Carmen ; Lively, Ryan P.; Walton, Krista S. Humid Ethylene/Ethane Separation on Ethylene-Selective MaterialsHumid Ethylene/Ethane Separation on Ethylene-Selective Materials , Industrial & Engineering Chemistry Research, 60, 9940 - 9947 (2021) [10.1021/acs.iecr.1c01291]

  15. Jaegers, Nicholas R.; Wang, Yong ; Hu, Jian Zhi; Wachs, Israel E. Impact of Hydration on Supported V2O5/TiO2 Catalysts as Explored by Magnetic Resonance Spectroscopy , The Journal of Physical Chemistry C, (2021) [10.1021/acs.jpcc.1c04150]

  16. Yu, Zhenzi ; Anstine, Dylan M.; Boulfelfel, Salah Eddine; Gu, Chenkai ; Colina, Coray M.; Sholl, David S. Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models , ACS Applied Materials & Interfaces, 13, 61305 - 61315 (2021) [10.1021/acsami.1c20583]

  17. Rimsza, Jessica M.; Chapman, Karena W.; Nenoff, Tina M. Influence of Al location on formation of silver clusters in mordenite , Microporous and Mesoporous Materials, 327, 111401 (2021) [10.1016/j.micromeso.2021.111401]

  18. Park, Sang Jae; Bukhovko, Maxim P.; Jones, Christopher W. Integrated capture and conversion of CO2 into methane using NaNO3/MgO + Ru/Al2O3 as a catalytic sorbent , Chemical Engineering Journal, 420, 130369 (2021) [10.1016/j.cej.2021.130369]

  19. Rother, Gernot ; Tumuluri, Uma ; Huang, Kuan ; Heller, William T.; Dai, Sheng ; Carrillo, Jan-Michael ; Sumpter, Bobby G. Interactions of an Imine Polymer with Nanoporous Silica and Carbon in Hybrid Adsorbents for Carbon Capture , Langmuir, 37, 4622 - 4631 (2021) [10.1021/acs.langmuir.1c00305]

  20. Gurnani, Rishi ; Yu, Zhenzi ; Kim, Chiho ; Sholl, David S.; Ramprasad, Rampi Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks , Chemistry of Materials, 33, 3543 - 3552 (2021) [10.1021/acs.chemmater.0c04729]

  21. Fung, Victor ; Zhang, Jiaxin ; Hu, Guoxiang ; Ganesh, P. ; Sumpter, Bobby G. Inverse design of two-dimensional materials with invertible neural networks , Surf Interface Anal., (2021) [10.1038/s41524-021-00670-x]

  22. Zhang, Junyan ; Wegener, Evan C.; Samad, Nohor River; Harris, James W.; Unocic, Kinga A.; Allard, Lawrence F.; Purdy, Stephen ; Adhikari, Shiba ; Cordon, Michael J.; Miller, Jeffrey T.; Krause, Theodore R.; Cheng, Sichao ; Liu, Dongxia ; Li, Meijun ; Jiang, Xiao ; Wu, Zili ; Li, Zhenglong Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C <sub>3+</sub> Olefin Formation from Ethanol-Isolated Metal Sites in CuZnY/Beta for Direct and Selective Butene-Rich C3+ Olefin Formation from Ethanol , ACS Catalysis, 11, 9885 - 9897 (2021) [10.1021/acscatal.1c02177]

  23. Henkelis, Susan E.; Vogel, Dayton J.; Metz, Peter C.; Valdez, Nichole R.; Rodriguez, Mark A.; Rademacher, David X.; Purdy, Stephen ; Percival, Stephen J.; Rimsza, Jessica M.; Page, Katharine ; Nenoff, Tina M. Kinetically Controlled Linker Binding in Rare Earth-2,5-Dihydroxyterepthalic Acid Metal–Organic Frameworks and Its Predicted Effects on Acid Gas Adsorption , ACS Applied Materials & Interfaces, (2021) [10.1021/acsami.1c17670]

  24. Fung, Victor ; Hu, Guoxiang ; Ganesh, P. ; Sumpter, Bobby G. Machine learned features from density of states for accurate adsorption energy prediction , Nature Communications, 12, (2021) [10.1038/s41467-020-20342-6]

  25. Luo, Si ; Li, Meijun ; Fung, Victor ; Sumpter, Bobby G.; Liu, Jue ; Wu, Zili ; Page, Katharine New Insights into the Bulk and Surface Defect Structures of Ceria Nanocrystals from Neutron Scattering Study , Chemistry of Materials, 33, 3959 - 3970 (2021) [10.1021/acs.chemmater.1c00156]

  26. Chen, Chia-Hsin ; Sesti, Erika L.; Lee, Jason J.; Mentink-Vigier, Frederic ; Sievers, Carsten ; Jones, Christopher W.; Hayes, Sophia E. NMR Reveals Two Bicarbonate Environments in SBA15-Solid-Amine CO2 Sorbents , The Journal of Physical Chemistry C, (2021) [10.1021/acs.jpcc.1c04145]

  27. Cui, Kai ; Bhattacharyya, Souryadeep ; Nair, Sankar ; Schmidt, J. R. Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71 , Journal of the American Chemical Society, 143, 18061 - 18072 (2021) [10.1021/jacs.1c06321]

  28. Jiang, Xiao ; Sharma, Lohit ; Fung, Victor ; Park, Sang Jae; Jones, Christopher W.; Sumpter, Bobby G.; Baltrusaitis, Jonas ; Wu, Zili Oxidative Dehydrogenation of Propane to Propylene with Soft Oxidants via Heterogeneous Catalysis , ACS Catalysis, 11, 2182 - 2234 (2021) [10.1021/acscatal.0c03999] [UNCAGE-ME] more details

  29. Gurnani, Rishi ; Kamal, Deepak ; Tran, Huan ; Sahu, Harikrishna ; Scharm, Kenny ; Ashraf, Usman ; Ramprasad, Rampi polyG2G: A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer DielectricspolyG2G: A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer Dielectrics , Chemistry of Materials, 33, 7008 - 7016 (2021) [10.1021/acs.chemmater.1c02061]

  30. Borne, Isaiah ; He, Donglin ; DeWitt, Stephen J.A.; Liu, Ming ; Cooper, Andrew I.; Jones, Christopher W.; Lively, Ryan P. Polymeric Fiber Sorbents Embedded with Porous Organic CagesPolymeric Fiber Sorbents Embedded with Porous Organic Cages , ACS Applied Materials & Interfaces, 13, 47118 - 47126 (2021) [10.1021/acsami.1c12002]

  31. Lee, Zachary R.; Quinn, La’Darious J.; Jones, Christopher W.; Hayes, Sophia E.; Dixon, David A. Predicting the Mechanism and Products of CO2 Capture by Amines in the Presence of H2O , The Journal of Physical Chemistry A, (2021) [10.1021/acs.jpca.1c05950]

  32. Vogel, Dayton J.; Rimsza, Jessica M.; Nenoff, Tina M. Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics , Angewandte Chemie International Edition, 60, 11514 - 11522 (2021) [10.1002/anie.202102956]

  33. Gu, Mengwei ; Dai, Sheng ; Qiu, Runfa ; Ford, Michael E.; Cao, Chenxi ; Wachs, Israel E.; Zhu, Minghui Structure–Activity Relationships of Copper- and Potassium-Modified Iron Oxide Catalysts during Reverse Water–Gas Shift ReactionStructureActivity Relationships of Copper- and Potassium-Modified Iron Oxide Catalysts during Reverse WaterGas Shift Reaction , ACS Catalysis, 11, 12609 - 12619 (2021) [10.1021/acscatal.1c03792]

  34. Lai, Jun-Kun ; Jaegers, Nicholas R.; Lis, Bar Mosevitzky; Guo, Mingyu ; Ford, Michael E.; Walter, Eric ; Wang, Yong ; Hu, Jian Zhi; Wachs, Israel E. Structure–Activity Relationships of Hydrothermally Aged Titania-Supported Vanadium–Tungsten Oxide Catalysts for SCR of NO Emissions with NH3 structure, ACS Catalysis, 11, 12096 - 12111 (2021) [10.1021/acscatal.1c02130]

  35. Sharma, Lohit ; Purdy, Stephen C.; Page, Katharine ; Rangarajan, Srinivas ; Pham, Hien ; Datye, Abhaya ; Baltrusaitis, Jonas Sulfur Tolerant Subnanometer Fe/Alumina Catalysts for Propane Dehydrogenation, ACS Applied Nano Materials, 4, 10055 - 10067 (2021) [10.1021/acsanm.1c01366]

  36. Fairley, Neal ; Fernandez, Vincent ; Richard‐Plouet, Mireille ; Guillot-Deudon, Catherine ; Walton, John ; Smith, Emily ; Flahaut, Delphine ; Greiner, Mark ; Biesinger, Mark ; Tougaard, Sven ; Morgan, David ; Baltrusaitis, Jonas Systematic and collaborative approach to problem solving using X-ray photoelectron spectroscopy , Applied Surface Science Advances, 5, 100112 (2021) [10.1016/j.apsadv.2021.100112]

  37. Bargiela, Pascal ; Fernandez, Vincent ; Cardinaud, Christophe ; Walton, John ; Greiner, Mark ; Morgan, David ; Fairley, Neal ; Baltrusaitis, Jonas Towards a reliable assessment of charging effects during surface analysis: Accurate spectral shapes of ZrO2 and Pd/ZrO2 via X-ray Photoelectron Spectroscopy , Applied Surface Science, 566, 150728 (2021) [10.1016/j.apsusc.2021.150728]