首页|Mechanism of K/Ni Etching for Biochar-H2O Gasification
Mechanism of K/Ni Etching for Biochar-H2O Gasification
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Biomass-H2O gasification is a complex thermochemical reaction,including three processes of volatile removal:homogeneous/heterogeneous reforming,biochar gasification and etching.The rate-determining step is biochar-H2O gasification and etching so the DFT is carried out to see the catalytic role of different metal elements(K/Ni)in the zigzag biochar model.The calculation results show that the gasification of biochar-H2O needs to go through four processes:dissociative adsorption of water,hydrogen transfer(hydrogen desorption,hydrogen atom transfer),carbon dissolution and CO desorption.The energy barrier indicated that the most significant step in reducing the activation energy of K is reflected in the hydrogen transfer step,which is reduced from 374.14 kJ/mol to 152.41 kJ/mol;the catalytic effect of Ni is mainly reflected in the carbon dissolution step,which is reduced from 122.34 kJ/mol to 84.8 kJ/mol.The existence of K causes the edge to have a stronger attraction to H and does not destroy the π bonds of biochar molecules.The destruction of π bonds is mainly due to the role of H free radicals,while the destruction of π bonds will lead to easier C-C bond rupture.Ni shows a strong attraction to O in OH,which forms strong Ni-O chemical bonds.Ni can also destroy the aromatic structure directly,making the gasification easier to happen.This study explored the catalytic mechanism of K/Ni on the biochar-H2O gasification at the molecular level and looked forward to the potential synergy of K/Ni,laying a foundation for experimental research and catalyst design.
BiocharPotassium-nickel catalysisH2O gasification etchingQuantum chemistryTransition state theory
Zhenyu Cheng、Dongdong Feng、Qi Shang、Yijun Zhao、Wenda Zhang、Shaozeng Sun
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School of Energy Science and Engineering,Harbin Institute of Technology,Harbin 150001,China
National Natural Science Foundation of ChinaNatural Science Foundation of Heilongjiang Province
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