Abstract

In an industrial gasifier, char is exposed to complex H2O/CO2 gasifying agents. Independent, competitive, and synergistic mechanisms have been proposed regarding to the reactivity of char gasification in a CO2/H2O mixture so far. Considering that the carbon-oxygen complex on char surface is of vital importance to the gasification behavior, the ReaxFF MD method was used to simulate the transformation mechanism of oxygen-containing groups on the surface of coal char from the perspective of atomic level. Compared with in the CO2 atmosphere, the degree of dehydroxylation of carboxyl groups and hydroxyl groups is intensified in the H2O atmosphere, and the combination of carbonyl groups in coal char with H radicals hinders the formation of CO or CO2. Ether groups are less stable than other oxygen-containing functional groups and break on the lower side of the bond energy during gasification, attracting H radicals to combine in the H2O atmosphere to promote OH radical generation. The results will provide a further understanding to the essence of interaction between CO2 and H2O during coal char gasification.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call

Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.