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Hematite (α-Fe2O3) has been proved to be a promising sorbent for mercury removal in various situations. The mercury removal performance of α-Fe2O3 was investigated using a simulated coal gasification syngas containing Hg0, N2, HCl, and/or H2S, a series of experiments were designed with HCl and H2S separately and both employed. For a better understanding in the interaction between HCl and H2S in mercury...
First-principle calculations based on the density functional theory (DFT) were used to clarify the reaction mechanism of methane conversion over Ni-based oxygen carrier for chemical looping reforming. A systematic investigation about the methane sequential dehydrogenation process was firstly performed. Our calculation results showed that CH3→CH2+H is the rate-limiting step with the activation energy...
In this paper, the pyrolysis process of a typical Zhundong coal was studied using the reactive molecular dynamics simulations (ReaxFF-MD) to investigate the secondary reactions of tar which has a great influence on coal conversion behavior. The coal molecular model was built based on a combination of experiments and classical coal model. First, simulations were carried out at 1400–3000K for 250ps...
Experiments were conducted in a bench-scale fixed bed reactor with α-Fe2O3 and γ-Fe2O3 samples to investigate the mechanism of Hg0 oxidation in the presence of HCl at 80–680°C respectively. HCl is one of the main impurities in coal-derived fuel gas and its contribution to Hg0 removal is complex and necessary to research. The experimental results showed that the Hg0 removal mechanism with HCl could...
A series of elemental mercury removal experiments were performed at different temperatures to explore the elemental mercury oxidation efficiency on α-Fe2O3 and γ-Fe2O3 in the presence of H2S. Our experimental results indicated that the α-Fe2O3 and γ-Fe2O3 similarly played important roles in removing elemental mercury. The reaction temperature around 230°C is a critical turning point in effectively...
The characteristics of an unusual liptinitic component, known in Chinese petrographic nomenclature as barkinite, have been studied over the past 80years. The chemical characteristics of barkinite have been studied for many years, but there has been little progress in establishing the chemical structural differences between barkinite and other liptinitic macerals of the same rank and age. In this paper,...
First-principle calculations based on density functional theory were performed to investigate the micro-mechanism of Hg 0 adsorption on α-Fe 2 O 3 (001) surface in the presence of O 2 . Considering O 2 is more easily adsorbed on α-Fe 2 O 3 than Hg 0 , this paper investigated Hg 0 adsorption on O 2 embedded α-Fe 2 ...
First-principle calculations based on Density Functional Theory were performed to investigate the binding mechanisms of mercury species on α-Fe 2 O 3 (001) surface. This is crucial in demonstrating the contribution of α-Fe 2 O 3 existing in fly ash for mercury removal. It has been determined that Hg 0 is adsorbed on the α-Fe 2 O 3 (001) surface...
A Victorian brown coal (68.5% C), a Chinese high-volatile Shenmu bituminous coal (82.3% C) and a Chinese low-volatile Dongshan bituminous coal (90% C) were gasified in a fluidised-bed/fixed-bed reactor at 800°C in atmospheres containing 15% H 2 O, 2000ppm O 2 or 15% H 2 O+2000ppm O 2 . While the gasification of these coals in 2000ppm O 2 converted less than...
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