| CNT@Cu3(BTC)2 and Metal–Organic Frameworks for Separation of CO2/CH4 Mixture Z Xiang, X Peng, X Cheng, X Li, D Cao The Journal of Physical Chemistry C 115 (40), 19864-19871, 2011 | 175 | 2011 |
| Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases WZ Sun, LC Lin, X Peng, B Smit AIChE Journal 60 (6), 2314-2323, 2014 | 145 | 2014 |
| Adsorption separation of CH4/CO2 on mesocarbon microbeads: Experiment and modeling X Peng, W Wang, R Xue, Z Shen AIChE Journal 52 (3), 994-1003, 2006 | 118 | 2006 |
| Adsorption of CO2, CH4, CO2/N2 and CO2/CH4 in novel activated carbon beads: Preparation, measurements and simulation X Shao, Z Feng, R Xue, C Ma, W Wang, X Peng, D Cao AIChE journal 57 (11), 3042-3051, 2011 | 108 | 2011 |
| Computational screening of porous carbons, zeolites, and metal organic frameworks for desulfurization and decarburization of biogas, natural gas, and flue gas X Peng, D Cao AIChE Journal 59 (8), 2928-2942, 2013 | 96 | 2013 |
| Computer simulations for the adsorption and separation of CO 2/CH 4/H 2/N 2 gases by UMCM-1 and UMCM-2 metal organic frameworks X Peng, X Cheng, D Cao Journal of Materials Chemistry 21 (30), 11259-11270, 2011 | 95 | 2011 |
| Carbon dioxide capture by PAFs and an efficient strategy to fast screen porous materials for gas separation Z Yang, X Peng, D Cao The Journal of Physical Chemistry C 117 (16), 8353-8364, 2013 | 70 | 2013 |
| Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays: a molecular simulation study W Wang, X Peng, D Cao Environmental science & technology 45 (11), 4832-4838, 2011 | 69 | 2011 |
| Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing X Peng, J Zhou, W Wang, D Cao Carbon 48 (13), 3760-3768, 2010 | 61 | 2010 |
| Adsorption and separation of CH4/CO2/N2/H2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5 X Peng, D Cao, W Wang Chemical Engineering Science 66 (10), 2266-2276, 2011 | 55 | 2011 |
| Adsorption and diffusion of benzene in Mg-MOF-74 with open metal sites A Liu, X Peng, Q Jin, SK Jain, JM Vicent-Luna, S Calero, D Zhao ACS applied materials & interfaces 11 (4), 4686-4700, 2019 | 51 | 2019 |
| Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: A Gibbs ensemble Monte Carlo simulation X Peng, J Zhao, D Cao Journal of colloid and interface science 310 (2), 391-401, 2007 | 51 | 2007 |
| Water adsorption in metal–organic frameworks with open‐metal sites X Peng, LC Lin, W Sun, B Smit AIChE Journal 61 (2), 677-687, 2015 | 50 | 2015 |
| Heterogeneity characterization of ordered mesoporous carbon adsorbent CMK-1 for methane and hydrogen storage: GCMC simulation and comparison with experiment X Peng, D Cao, W Wang The Journal of Physical Chemistry C 112 (33), 13024-13036, 2008 | 45 | 2008 |
| Computational Study on Purification of CO2 from Natural Gas by C60 Intercalated Graphite X Peng, D Cao, W Wang Industrial & engineering chemistry research 49 (18), 8787-8796, 2010 | 39 | 2010 |
| Adsorption and Separation of N2/CH4/CO2/SO2 Gases in Disordered Carbons Obtained Using Hybrid Reverse Monte Carlo Simulations X Peng, SK Jain, JK Singh The Journal of Physical Chemistry C 121 (25), 13457-13473, 2017 | 37 | 2017 |
| Adsorption and separation of Xe in metal–organic frameworks and covalent–organic materials Q Wang, H Wang, S Peng, X Peng, D Cao The Journal of Physical Chemistry C 118 (19), 10221-10229, 2014 | 31 | 2014 |
| Grand canonical Monte Carlo simulation of methane–carbon dioxide mixtures on ordered mesoporous carbon CMK-1 X Peng, D Cao, J Zhao Separation and purification technology 68 (1), 50-60, 2009 | 28 | 2009 |
| Computational Characterization of Hexagonally Ordered Carbon Nanopipes CMK-5 and Structural Optimization for H2 Storage X Peng, D Cao, W Wang Langmuir 25 (18), 10863-10872, 2009 | 27 | 2009 |
| Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons Using Molecular Simulations X Peng, JM Vicent-Luna, Q Jin ACS applied materials & interfaces 12 (17), 20044-20055, 2020 | 26 | 2020 |
