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

Jinpeng Zhang; Hongfeng Gao; Nini Yuan; Qiang Wang; Yuhua Wu; Yanli Sun; Hongcun Bai

doi:10.1016/j.cjche.2020.07.023

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

Catalysis, Kinetics and Reaction Engineering | Updated：2026-01-06

- Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes
- Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes
- 中国化学工程学报（英文版） 2020年28卷第11期页码：2771-2777
- Affiliations：
  
  1. State Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University,Yinchuan,China,750021
  2. Beijing Institute of New Energy Technology,Beijing,China,102300
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2020.07.023
  中图分类号：
- 纸质出版：2020
- Accepted：
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Jinpeng Zhang, Hongfeng Gao, Nini Yuan, 等. Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes[J]. 中国化学工程学报（英文版）, 2020,28(11):2771-2777.

Jinpeng Zhang, Hongfeng Gao, Nini Yuan, Qiang Wang, Yuhua Wu, Yanli Sun, Hongcun Bai. Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes[J]. Chinese Journal of Chemical Engineering, 2020, 28(11): 2771-2777.
Jinpeng Zhang, Hongfeng Gao, Nini Yuan, 等. Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes[J]. 中国化学工程学报（英文版）, 2020,28(11):2771-2777. DOI： 10.1016/j.cjche.2020.07.023.

Jinpeng Zhang, Hongfeng Gao, Nini Yuan, Qiang Wang, Yuhua Wu, Yanli Sun, Hongcun Bai. Insights into the intrinsic interaction between series of C1 molecules and surface of NiO oxygen carriers involved in chemical looping processes[J]. Chinese Journal of Chemical Engineering, 2020, 28(11): 2771-2777. DOI： 10.1016/j.cjche.2020.07.023.

摘要

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 CH

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 int

eraction between C1 molecule and NiO surface has been investigated with the aid of energy decomposition analysis from a quantitative view.

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