Publications (2016)

  1. Chen, Mingyang ; Straatsma, Tjerk P.; Fang, Zongtang ; Dixon, David A. A Structural and Electronic Property Study of (ZnO)n, nā‰¤168: The Transition from Zinc Oxide Molecular Clusters to Ultra-Small Nanoparticles , J. Phys. Chem. C, (2016) [10.1021/acs.jpcc.6b06730]  

  2. Potter, Matthew E.; Pang, Simon H.; Jones, Christopher W. Adsorption Microcalorimetry of CO2 in Confined Aminopolymers , Langmuir, (2016) [10.1021/acs.langmuir.6b03793]  

  3. Barkakaty, Balaka ; Browning, Katie L.; Sumpter, Bobby G.; Uhrig, David ; Karpisova, Ivana ; Harman, Kevin W.; Ivanov, Ilia N.; Hensley, D. ; Messman, Jamie M.; Kilbey, Michael ; Lokitz, Bradley S. Amidine-Functionalized Poly(2 vinyl-4,4-dimethylazlactone) for Selective and Efficient CO2 Fixing , Macromolecules, (2016) [10.1021/acs.macromol.5b02483]

  4. Chai, Song-Hai ; Liu, Zhi-Ming ; Huang, Kuan ; Tan, Shuai ; Dai, Sheng Amine Functionalization of Microsized and Nanosized Mesoporous Carbons for Carbon Dioxide Capture , Ind. Eng. Chem. Res., (2016) [10.1021/acs.iecr.6b00823]  

  5. Claure, Micaela Taborga; Lee, Li-Chen ; Goh, Jin Wai; Gelbaum, Leslie T.; Agrawal, Pradeep K.; Jones, Christopher W. Assessing C3-C4 Alcohol Synthesis Pathways over a MgAl Oxide Supported K/MoS2 Catalyst via 13C2-Ethanol and 13C2-Ethylene Co-Feeds , J. Mol. Catal. A: Chem., 423, 224-232 (2016) [10.1016/j.molcata.2016.06.025]  

  6. Zhang, Chenyang ; Han, Chu ; Sholl, David S.; Schmidt, J. R. Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-induced Point Defects in ZIF-8 , J. Phys. Chem. Lett., 7, 459-464 (2016) [10.1021/acs.jpclett.5b02683]  

  7. Zhang, Difan ; Dutzer, Michael R.; Liang, Tao ; Fonseca, Alexandre F.; Wu, Ying ; Walton, Krista S.; Sholl, David S.; Farmahini, Amir H.; Bhatia, Suresh K.; Sinnott, Susan B. Computational Investigation on CO2 Adsorption in Titanium Carbide-Derived Carbons with Residual Titanium , Carbon, 111, 741-751 (2016) [10.1016/j.carbon.2016.10.037]  

  8. Han, Rebecca ; Sholl, David S. Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs , J. Phys. Chem. C, (2016) [10.1021/acs.jpcc.6b09317]  

  9. Sanz-Perez, Eloy S.; Murdock, Christopher R.; Didas, Stephanie A.; Jones, Christopher W. Direct Capture of CO2 from Ambient Air , Chem. Rev., (2016) [10.1021/acs.chemrev.6b00173]  

  10. Barkakaty, Balaka ; Sumpter, Bobby G.; Ivanov, Ilia N.; Potter, Matthew E.; Jones, Christopher W.; Lokitz, Bradley S. Emerging Technologies for Lowering Atmospheric Carbon , Environ. Int., (2016) [10.1016/j.eti.2016.12.001]  

  11. Zhu, Guanghui ; Hoffman, Christopher D.; Liu, Yang ; Bhattacharayya, Souryadeep ; Tumuluri, Uma ; Jue, Melinda L.; Wu, Zili ; Sholl, David S.; Nair, Sankar ; Jones, Christopher W.; Lively, Ryan P. Engineering Porous Organic Cage Crystals with Increased Acid Gas Resistance , Chem. Eur. J., (2016) [10.1002/chem.201601659]  

  12. Pang, Simon H.; Han, Chu ; Sholl, David S.; Jones, Christopher W.; Lively, Ryan P. Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions , Chem. Mater., (2016) [10.1021/acs.chemmater.6b02643]  

  13. Liu, Fujian ; Huang, Kuan ; Yoo, Chun-Jae ; Okonkwo, Claudia ; Tao, Duan-Jian ; Jones, Christopher W.; Dai, Sheng Facilely Synthesized Meso-Macroporous Polymer as Support of Poly(ethyleneimine) for Highly Efficient and Selective Capture of CO2 , Chem. Eng. J., (2016) [10.1016/j.cej.2016.12.004]  

  14. Tumuluri, Uma ; Rother, Gernot ; Wu, Zili Fundamental Understanding of Acid Gases Interaction with CeO2: From Surface Science to Practical Catalysis , Ind. Eng. Chem. Res., 55, 3909-3919 (2016) [10.1021/acs.iecr.5b05014]  

  15. He, Yuanyuan ; Ford, Michael E.; Zhu, Minghui ; Liu, Qingcai ; Tumuluri, Uma ; Wu, Zili ; Wachs, Israel E. Influence of Synthesis Method on Selective Catalytic Reduction (SCR) of NO by NH3 with V2O5-WO3/TiO2 Catalysts , Appl. Catal. B, 193, 141-150 (2016) [10.1016/j.apcatb.2016.04.022]  

  16. Bhattacharayya, Souryadeep ; Pang, Simon H.; Dutzer, Michael R.; Lively, Ryan P.; Walton, Krista S.; Sholl, David S.; Nair, Sankar Interactions of SO2-Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations , J. Phys. Chem C, (2016) [10.1021/acs.jpcc.6b09197]  

  17. Qu, Chong ; Jiao, Yang ; Bote, Zhao ; Chen, Dongchang ; Zou, Ruqiang ; Walton, Krista S.; Liu, Meilin Nickel-based Pillared MOFs for High-performance Supercapacitors: Design, Synthesis and Stability Study , Nano Energy, (2016) [10.1016/j.nanoen.2016.04.003]  

  18. Lively, Ryan P.; Realff, Matthew J. On Thermodynamic Separation Efficiency: Adsorption Processes , AIChE J., (2016) [10.1002/aic.15269]  

  19. Liu, Fujian ; Huang, Kuan ; Ding, Shunmin ; Dai, Sheng One-Step Synthesis of Nitrogen-Doped Graphene-Like Meso-Macroporous Carbons as Highly Efficient and Selective Absorbents for CO2 Capture , J. Mater. Chem. A, (2016) [10.1039/C6TA06583J]  

  20. Kraemer, Shannon ; Rondinone, Adam J.; Tsai, Yu-Tong ; Schwartz, Viviane ; Overbury, Steven H.; Idrobo, Juan-Carlos ; Wu, Zili Oxidative Dehydrogenation of Isobutane over Vanadia Catalysts Supported by Titania Nanoshapes , Catal. Today, 263, 84-90 (2016) [10.1016/j.cattod.2015.09.049]  

  21. Heinen, Jurn ; Burtch, Nicholas C.; Walton, Krista S.; Guerra, Celia Fonseca; Dubbeldam, David Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory , Chem. Eur. J., 22, 18045-18050 (2016) [10.1002/chem.201603895]  

  22. Fonseca, Alexandre F.; Liang, Tao ; Zhang, Difan ; Choudhary, Kamal ; Sinnott, Susan B. Probing the Accuracy of Reactive and Non-Reactive Force Fields to Describe Physical and Chemical Properties of Graphene-Oxide , Comp. Mater. Sci., 114, 236-243 (2016) [10.1016/j.commatsci.2015.12.030]  

  23. Fang, Zongtang ; Thanthiriwatte, Sahan ; Dixon, David A.; Andrews, Lester ; Wang, Xuefeng Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations , Inorg. Chem., 55, 1702-1714 (2016) [10.1021/acs.inorgchem.5b02619]  

  24. Liang, Tao ; Ashton, Michael ; Choudhary, Kamal ; Zhang, Difan ; Fonseca, Alexandre F.; Revard, Benjamin C.; Hennig, Richard G.; Phillpot, Simon R.; Sinnott, Susan B. Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations , J. Phys. Chem C, (2016) [10.1021/acs.jpcc.6b02763]  

  25. III, William P.Mounfie; Tumuluri, Uma ; Jiao, Yang ; Li, Meijun ; Dai, Sheng ; Wu, Zili ; Walton, Krista S. Role of Defects and Metal Coordination on Adsorption of Acid Gases in MOFs and Metal Oxides: An In situ IR Spectroscopic Study , Microporous Mesoporous Mater., (2016) [10.1016/j.micromeso.2016.02.023]  

  26. He, Yuanyuan ; Ford, Michael E.; Zhu, Minghui ; Liu, Qingcai ; Wu, Zili ; Wachs, Israel E. Selective Catalytic Reduction of NO by NH3 with WO3-TiO2 Catalysts: Influence of Catalyst Synthesis Method , Appl. Catal. B-Environ., 188, 123-133 (2016) [10.1016/j.apcatb.2016.01.072]  

  27. Huang, Kuan ; Chai, Song-Hai ; Mayes, Richard T.; Tan, Shuai ; Jones, Christopher W.; Dai, Sheng Significantly Increasing Porosity of Mesoporous Carbon by NaNH2 Activation for Enhanced CO2 Adsorption , Microporous Mesoporous Mater., 230, 100-108 (2016) [10.1016/j.micromeso.2016.04.041]  

  28. Huang, Kuan ; Liu, Fujian ; Dai, Sheng Solvothermal Synthesis of Hierarchically Nanoporous Organic Polymers with Tunable Nitrogen Functionality for Highly Selective Capture of CO2 , J. Mater. Chem. A, (2016) [10.1039/C6TA04851J]  

  29. Taifan, William ; Boily, Jean-Francois ; Baltrusaitis, Jonas Surface Chemistry of Carbon Dioxide Revisited , Surf. Sci. Rep., 71, 595-671 (2016) [10.1016/j.surfrep.2016.09.001]  

  30. III, William P.Mounfie; Claure, Micaela Taborga; Agrawal, Pradeep K.; Jones, Christopher W.; Walton, Krista S. Synergistic Effect of Mixed Oxide on the Adsorption of Ammonia with Metal-Organic Frameworks , Ind. Eng. Chem. Res., (2016) [10.1021/acs.iecr.6b01045]  

  31. III, William P.Mounfie; Han, Chu ; Pang, Simon H.; Tumuluri, Uma ; Jiao, Yang ; Bhattacharayya, Souryadeep ; Dutzer, Michael R.; Nair, Sankar ; Wu, Zili ; Lively, Ryan P.; Sholl, David S.; Walton, Krista S. Synergistic Effects of Water and SO2 on Degradation of MIL-125 in the Presence of Acid Gases , J. Phys. Chem. C, (2016) [10.1021/acs.jpcc.6b09264]  

  32. Moran, Colton M.; Marti, Robert M.; Hayes, Sophia E.; Walton, Krista S. Synthesis and Characterization of Aluminum Carbide-Derived Carbon with Residual Aluminum Based Nanoparticles , Carbon, (2016) [10.1016/j.carbon.2016.11.083]  

  33. Zhang, Fei ; Yang, Fengchang ; Huang, Jingsong ; Sumpter, Bobby G.; Qiao, Rui Thermodynamics and Kinetics of Gas Storage in Porous Liquids , J. Phys. Chem. B, (2016) [10.1021/acs.jpcb.6b04784]  

  34. Howe, Joshua D.; Morelock, Cody R.; Jiao, Yang ; Chapman, Karena W.; Walton, Krista S.; Sholl, David S. Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74 , J. Phys. Chem. C, (2016) [10.1021/acs.jpcc.6b11719]  

  35. Carrillo, Jan-Michael Y.; Sakwa-Novak, Miles A.; Holewinski, Adam ; Potter, Matthew E.; Rother, Gernot ; Jones, Christopher W.; Sumpter, Bobby G. Unraveling the Dynamics of Aminopolymer/Silica Composites , Langmuir, 32, 2617ā€“2625 (2016) [10.1021/acs.langmuir.5b04299]  

  36. Torres-Knoop, Ariana; Burtch, Nicholas; Poursaeidesfahani, Ali; Balaji, Sayee; Kools, Ramses; Smit, Florent; Walton, Krista; Vlugt, Thijs; Dubbeldam, David. Optimization of Particle Transfers in the Gibbs Ensemble for Systems with Strong and Directional Interactions Using CBMC, CFCMC, and CB/CFCMC, J. Phys. Chem. C, 120, 9148-9159 (2016) [https://doi.org/10.1021/acs.jpcc.5b11607]