2006年调入北京化工大学信息学院从事教学与科研工作。2009年晋升为副教授。2012年在美国加州大学伯克利分校化工系Berend Smit研究组交流访问一年

持国家自然科学基金等多项科研项目，并在AIChE Journal，Carbon、JPCC、ACS Applied Materials & Interfaces等高水平学术期刊上发表论文40多篇，其中SCI收录30篇，H-index为19。受邀为数十篇国内外学术刊物审稿。

Peng, X.*, Vicent-Luna, J., Jin, Q., Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons using Molecular Simulations, ACS Applied Materials & Interfaces, 2020, accepted. Peng, X.*, Jin, Q., Ideal adsorbed solution theory, two-dimensional equation of state, and molecular simulation for separation of H2/N2/O2/CH4/CO in graphite nanofiber and C60 intercalated graphite, Separation and Purification Technology, 2020, 237, 116369. Peng, X.*, Vicent-Luna, J., Jain, S., Jin, Q., Singh, J., Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption, ACS Applied Nano Materials, 2019, 2, 7103. Liu, A., Peng, X.*, Jin, Q., Jain, S., Vicent-Luna, J., Calero, S. Zhao, D.F., Adsorption and diffusion of benzene in Mg-MOF-74 material with open metal sites, ACS Applied Materials & Interfaces, 2019, 11, 4686. Peng, X.*, Jain, S., Understanding the influence of pore heterogeneity on water adsorption in realistic molecular models of activated carbons, Journal of Physical Chemistry C, 2018, 122, 28702. Peng, X., Cheng, X., Cao, D.P., Computer simulation for adsorption and separation of CO2/CH4/H2/N2 pure and mixtures by UMCM-1 and UMCM-2 metal organic frameworks, Journal of Material Chemistry, 2011, 21, 11259. Peng, X., Lin, L.C., Sun, W.Z., Smit, B., Water adsorption in metal organic frameworks with open metal sites, AIChE Journal, 2015, 61, 677. (Top Tier) Peng, X., Cao, D.P., Computational screening of porous carbons, zeolites and metal organic frameworks for desulfurization and decarburization of biogas, natural gas and flue gas, AIChE Journal, 2013, 59, 2928. Peng, X., Wang, W.C., Xue, R.S., Shen, Z.M., Adsorption separation of CH4/CO2 on mesocarbon microbeads: experiment and modeling, AIChE Journal, 2006, 52, 994. (Citation: 110) Jain, K., Pellenq, R., Gubbins, K.E., Peng, X.*, Molecular modeling and adsorption properties of ordered silica templated CMK mesoporous carbons, Langmuir, 2017, 33, 2109. Peng, X., Jain, S., Singh, J., Adsorption and separation of N2/CH4/CO2/SO2 gases in disordered carbons obtained using hybrid reverse Monte Carlo simulations, Journal of Physical Chemistry C, 2017, 121, 13457. Peng, X.*, Jain, S., Singh, J., Liu, A., Jin, Q., Formation patterns of water clusters in CMK-3 and CMK-5 mesoporous carbons: a computational recognition study, Physical Chemistry Chemical Physics, 2018, 20, 17093. Liu, A., Jain, S., Jin, Q., Peng, X.*, Adsorption and structure of benzene confined in disordered porous carbons: effect of pore heterogeneity and surface chemistry, Molecular Simulation, 2018, DOI: 10.1080/08927022.2018.1496249. Peng, X., Wang, L.K., Design and control of ionic liquid catalyzed reactive distillation process for n-butyl acetate production, Chemical Engineering & Technology, 2015, 38, 223. Peng, X., Cao. D.P., Wang, W.C., Computational characterization of hexagonally ordered carbon nanopipes CMK-5 and structural optimization for hydrogen storage, Langmuir, 2009, 25, 10863. Peng, X., Cao, D.P., Wang, W.C., Heterogeneity characterization of ordered mesoporous carbon adsorbent CMK-1 for methane and hydrogen storage: GCMC simulation and comparison with experiment, Journal of Physical Chemistry C, 2008, 112, 13024. Peng, X., Zhou, J., Wang, W.C., Cao, D.P., Computer simulation for storage of methane and capture of carbon dioxide in carbon nanoscrolls by expansion of interlayer spacing, Carbon, 2010, 48, 3760. Peng, X., Cao, D.P., Wang, W.C., Adsorption and separation of CH4/CO2/N2/H2/CO mixtures in hexagonally ordered carbon nanopipes CMK-5, Chemical Engineering Science, 2011, 66, 2266. Peng, X., Cao, D.P., Wang, W.C., Computational study on purification of CO2 from natural gas by C60 intercalated graphite, Industrial & Engineering Chemistry Research, 2010, 49, 8787. Peng, X., Cao, D.P., Zhao, J.S., Grand canonical Monte Carlo simulation of methane-carbon dioxide mixtures on ordered mesoporous carbon CMK-1, Separation and Purification Technology, 2009, 68, 50. Peng, X., Zhao, J.S., Cao, D.P., Adsorption of carbon dioxide of 1-site and 3-site models in pillared clays: A Gibbs ensemble Monte Carlo simulation, Journal of Colloid and Interface Science, 2007, 310, 391. Peng, X., Wang, W.C., Huang, S.P., Monte Carlo simulation for chemical reaction equilibrium of ammonia synthesis in MCM-41 pores and pillared clays, Fluid Phase Equilibria, 2005, 231, 138. Wang, W.J., Peng, X.*, Cao, D.P., Capture of trace sulfur gases from binary mixtures by single-walled carbon nanotube arrays: a molecular simulation study, Environmental Science & Technology, 2011, 45, 4832. Wang, Q., Wang, H., Peng, S.M., Peng, X., Cao, D.P., Adsorption and separation of Xe in metal-organic frameworks and covalent-organic materials, Journal of Physical Chemistry C, 2014, 118, 10221. Yang, Z.L., Peng, X., Cao, D.P., Carbon dioxide capture by PAFs and an efficient strategy to fast screen porous materials for gas separation,Journal of Physical Chemistry C, 2013, 117, 8353. Xiang, Z.H., Peng, X., Cheng, X., Li, X.J., Cao, D.P., CNT@Cu3(BTC)2 and metal-organic frameworks for separation of CO2/CH4 mixture, Journal of Physical Chemistry C, 2011, 115, 19864. (Citation: 123) Sun, W.Z., Lin, L.C., Peng, X., Smit, B., Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases, AIChE Journal, 2014, 60, 2314. (Top Tier) Shao, X.H., Feng, Z.H., Xue, R.S., Ma, C.C., Wang, W.C., Peng, X., Cao, D.P., Adsorption of CO2, CH4, CO2/N2 and CO2/CH4 in novel activated carbon beads: preparation, measurements and simulation, AIChE Journal, 2011, 57, 3042.