PMID- 36838627
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20230228
LR  - 20230228
IS  - 1420-3049 (Electronic)
IS  - 1420-3049 (Linking)
VI  - 28
IP  - 4
DP  - 2023 Feb 8
TI  - Experimental and DFT Research on the Effects of O(2)/CO(2) and O(2)/H(2)O 
      Pretreatments on the Combustion Characteristics of Char.
LID - 10.3390/molecules28041638 [doi]
LID - 1638
AB  - The use of a coal-based energy structure generates a large amount of CO(2) and 
      NOx. The numerous emissions from these agents result in acid rain, photochemical 
      smog, and haze. This environmental problem is considered one of the greatest 
      challenges facing humankind in this century. Preheating combustion technology is 
      considered an essential method for lowering the emissions of CO(2) and NO. In 
      this research, the char prepared from O(2)/CO(2) and O(2)/H(2)O atmospheres was 
      employed to reveal the effects of the addition of an oxidizing agent on the 
      combustion characteristics of char. The structural features and combustion 
      characteristics of preheated chars were determined by Raman, 
      temperature-programmed desorption (TPD), and non-isothermal, thermo-gravimetric 
      (TGA) experiments. According to the experimental results, the addition of 
      oxidizing agents promoted the generation of smaller aromatic ring structures and 
      oxygen-containing functional groups. The improvement in the surface 
      physicochemical properties enhanced the reactivity of char and lowered its 
      combustion activation energy. Furthermore, the combustion mechanisms of the char 
      prepared from the O(2)/CO(2) and O(2)/H(2)O atmospheres were investigated using 
      the density functional theory (DFT). The simulation results illustrated that the 
      combustion essence of char could be attributed to the migration of active atoms, 
      the fracture of the benzene ring structure, and the reorganization of new 
      systems. The addition of oxidizing agents weakened the conjugated components of 
      the aromatic ring systems, promoting the successive decomposition of CO and NO. 
      The results of this study can provide a theoretical basis for regulating the 
      reaction atmosphere in the preheating process and promoting the development of 
      clean combustion for high-rank coals.
FAU - Zhang, Lei
AU  - Zhang L
AD  - School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 
      150001, China.
FAU - Xu, Jie
AU  - Xu J
AUID- ORCID: 0000-0001-9332-1839
AD  - School of Chemical Engineering and Technology, Hebei University of Technology, 
      Tianjin 300401, China.
FAU - Sun, Rui
AU  - Sun R
AD  - School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 
      150001, China.
FAU - Wang, Zhuozhi
AU  - Wang Z
AD  - School of Chemical Engineering and Technology, Hebei University of Technology, 
      Tianjin 300401, China.
FAU - Wang, Xingyi
AU  - Wang X
AD  - School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 
      150001, China.
FAU - Yuan, Mengfan
AU  - Yuan M
AD  - School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 
      150001, China.
FAU - Wu, Jiangquan
AU  - Wu J
AD  - School of Energy Science and Engineering, Harbin Institute of Technology, Harbin 
      150001, China.
LA  - eng
PT  - Journal Article
DEP - 20230208
PL  - Switzerland
TA  - Molecules
JT  - Molecules (Basel, Switzerland)
JID - 100964009
RN  - 142M471B3J (Carbon Dioxide)
RN  - S88TT14065 (Oxygen)
RN  - 0 (Coal)
SB  - IM
MH  - *Carbon Dioxide/pharmacology
MH  - *Oxygen/chemistry
MH  - Coal
MH  - Atmosphere
MH  - Temperature
PMC - PMC9959250
OTO - NOTNLM
OT  - DFT
OT  - O2/CO2 pretreatments
OT  - O2/H2O pretreatments
OT  - char
OT  - combustion mechanisms
COIS- The authors declare no conflict interests.
EDAT- 2023/02/26 06:00
MHDA- 2023/02/26 06:01
PMCR- 2023/02/08
CRDT- 2023/02/25 03:55
PHST- 2023/01/24 00:00 [received]
PHST- 2023/02/04 00:00 [revised]
PHST- 2023/02/06 00:00 [accepted]
PHST- 2023/02/25 03:55 [entrez]
PHST- 2023/02/26 06:00 [pubmed]
PHST- 2023/02/26 06:01 [medline]
PHST- 2023/02/08 00:00 [pmc-release]
AID - molecules28041638 [pii]
AID - molecules-28-01638 [pii]
AID - 10.3390/molecules28041638 [doi]
PST - epublish
SO  - Molecules. 2023 Feb 8;28(4):1638. doi: 10.3390/molecules28041638.