SCI和EI收录∣中国化工学会会刊

Chinese Journal of Chemical Engineering ›› 2020, Vol. 28 ›› Issue (11): 2771-2777.doi: 10.1016/j.cjche.2020.07.023

• Catalysis, Kinetics and Reaction Engineering • Previous Articles     Next Articles

Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes

Jinpeng Zhang1, Hongfeng Gao1, Nini Yuan1, Qiang Wang1, Yuhua Wu1, Yanli Sun2, Hongcun Bai1   

  1. 1 State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan 750021, China;
    2 Beijing Institute of New Energy Technology, Beijing 102300, China
  • Received:2020-04-07 Revised:2020-06-13 Online:2020-11-28 Published:2020-12-31
  • Contact: Hongcun Bai E-mail:hongcunbai@nxu.edu.cn
  • Supported by:
    This work is mainly supported by Natural Science Founda tion of Ningxia (No. 2020AAC03018). We also thank the financial supports from Key R&D Projects of Ningxia (No. 2018BCE01002) and National Academic Subjects Construction Project of Ningxia (Chemical Engineering and Technology, NXYLXK2017A04).

Abstract: Understanding and modulating the interaction between various reactive molecules and oxygen carriers are the key issue to achieve process intensification of chemical looping technology. C1 chemical molecules play an important role in many reactions involved with chemical looping processes. However, up to now, there is still a lack of systematic and in-depth understanding of the adsorption mechanism of C1 molecules on the surface of oxygen carriers (OCs). In this work, the intrinsic interaction between a series of C1 molecules composed of CH4, CO, CO2, CH3OH, HCHO and HCOOH and surface of NiO OCs in the chemical looping process have been studied using density functional theory calculations. Various adsorption configurations of C1 molecules and also different adsorption sites of NiO have been considered. The structural features of stable configuration of C1 molecules on the surface of NiO OCs have been obtained. Further, the interacted sites, types and strengths of C1 molecules on the surface of NiO have been directly pictured by the independent gradient model methods. Also, the nature of the interaction between C1 molecule and NiO surface has been investigated with the aid of energy decomposition analysis from a quantitative view.

Key words: Oxygen carrier, Chemical looping, C1 chemistry, Adsorption, Molecular modeling, DFT