Effects of nitrogen-free species on NO removal performance by coal pyrolysis gas via reactive molecular dynamics simulations

Coal splitting and reburning is a promising technology to control NO emissions during coal combustion. During this process, coal pyrolysis gas is used as reburn fuel to convert NO to N2. Nitrogen-containing compounds (HCN and NH3) play dominant roles in the NO reduction performance. In this study, we investigated the influence of nitrogen-free species (CH4, CO and H2) in coal pyrolysis gas on the NO reduction by HCN and NH3 via reactive force field (ReaxFF) molecular dynamics (MD) simulations. The nitrogen distribution in products is determined and monitored during the process of NO removal by HCN and NH3 under different additives. In addition, mechanisms of NO reduction by HCN and NH3 are revealed, accounting for the changes of nitrogen distribution in the products at the atomic level. The present research provides new insights into the influence of CH4, CO and H2 on the NO reduction by HCN and NH3, which may be helpful to reduce the NOx emissions during coal combustion by optimising the nitrogen-free components of coal pyrolysis gas

A reactive molecular dynamics study of NO removal by nitrogen-containing species in coal pyrolysis gas

Coal splitting and staging is a promising technology to reduce nitrogen oxides (NOx) emissions from coal combustion through transforming nitrogenous pollutants into environmentally friendly gasses such as nitrogen (N2). During this process, the nitrogenous species in pyrolysis gas play a dominant role in NOx reduction. In this research, a series of reactive force field (ReaxFF) molecular dynamics (MD) simulations are conducted to investigate the fundamental reaction mechanisms of NO removal by nitrogen-containing species (HCN and NH3) in coal pyrolysis gas under various temperatures. The effects of temperature on the process and mechanisms of NO consumption and N2 formation are illustrated during NO reduction with HCN and NH3, respectively. Additionally, we compare the performance of NO reduction by HCN and NH3 and propose control strategies for the pyrolysis and reburn processes. The study provides new insights into the mechanisms of the NO reduction with nitrogen-containing species in coal pyrolysis gas, which may help optimize the operating parameters of the splitting and staging processes to decrease NOx emissions during coal combustion

elcome@12Impact of oxygen and nitrogen-containing species on performance of NO removal by coal pyrolysis gas

Coal pyrolysis gas is considered a promising reburn fuel with excellent NO reduction performance because of the present of nitrogen-containing species (HCN and NH3) in the pyrolysis gas. In this study, we explored the effects of oxygen and nitrogen-containing species on NO removal performance with HCN and NH3 by reactive force field (ReaxFF) molecular dynamics (MD) simulations. Results indicate that appropriately reducing O2 concentrations and increasing the amount of nitrogen-containing species can benefit the NO reduction performance by coal pyrolysis gas. In addition, the effects of oxygen and nitrogen-containing species content on the NO removal and mechanisms of NO consumption and N2 formation are illustrated during NO reduction with HCN and NH3, respectively. Finally, based on the simulations results, practical operating strategies are proposed to optimize the NO reduction efficiency. In summary, this study provides new insights into NO reduction performance, which may contribute to optimizing the operating parameters to decrease NOx emissions during coal combustion

Theoretical exploration on the performance of single and dual-atom Cu catalysts on the CO₂ electroreduction process: a DFT study

Carbon dioxide (CO2) electroreduction by metal–nitrogen-doped carbon (MNC) catalysts is a promising and efficient method to mitigate global warming by converting CO2 molecules to value-added chemicals. In this research, we systematically studied the behaviours of single and dual-atom Cu catalysts during the CO2 electroreduction process using density functional theory (DFT) calculations. Two structures, i.e., CuNC-4-pyridine and CuCuNC-4a, were found to be beneficial for C2 chemical generation with relatively high stabilities. Subsequently, we explored the detailed pathways of key products (CO, HCOOH, CH3OH, CH4, C2H6O, C2H4 and C2H6) during CO2 electroreduction on CuNC-4-pyridine and CuCuNC-4a. This research reveals the mechanisms of key product formation during CO2 electroreduction on CuNC-4-pyridine and CuCuNC-4a, which would provide important insights to guide the design of MNC catalysts with low limiting potentials and high product selectivity

Silicon acquisition and accumulation in plant and its significance for agriculture

Although silicon (Si) is ubiquitous in soil and plant, evidence is still lacking that Si is essential for higher plants. However, it has been well documented that Si is beneficial for healthy growth of many plant species. Si can promote plant mechanical strength, light interception, as well as resistance to various forms of abiotic and biotic stress, thus improving both yield and quality. Indeed, application of Si fertilizer is a rather common agricultural practice in many countries and regions. As the beneficial effects provided by Si are closely correlated with Si accumulation level in plant, elucidating the possible mechanisms of Si uptake and transport in plants is extremely important to utilize the Si-induced beneficial effects in plants. Recently, rapid progress has been made in unveiling molecular mechanisms of Si uptake and transport in plants. Based on the cooperation of Si influx channels and efflux transporters, a model to decipher Si uptake, transport and distribution system in higher plants has been developed, which involves uptake and radial transport in root, xylem and inter-vascular transport and xylem unloading and deposition in leaf. In this paper, we overviewed the updated knowledge concerning Si uptake, transport and accumulation and its significance for the major crops of agricultural importance and highlighted the further research needs as well