Rational Design of Hydrogen-Donor Solvents for Direct Coal Liquefaction
| Autor: | Peidong Hou, Pengju Ren, Yong-Wang Li, Xiaodong Wen, Yong Yang, Yuwei Zhou, Hongwei Xiang, Wenping Guo, Guo Qiang |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
Hydrogen 010405 organic chemistry business.industry General Chemical Engineering Rational design Energy Engineering and Power Technology chemistry.chemical_element 010402 general chemistry Coal liquefaction 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Fuel Technology Reaction rate constant chemistry Computational chemistry Molecule Density functional theory Coal business |
| Zdroj: | Energy & Fuels. 32:4715-4723 |
| ISSN: | 1520-5029 0887-0624 |
| DOI: | 10.1021/acs.energyfuels.7b03947 |
| Popis: | Facing the challenge of processes in direct coal liquefaction (DCL), it is vital to develop optimal hydrogen-donor solvent (H-donor) to dramatically moderate coal liquefaction conditions. Here, we propose an approach for rational design of optimal H-donor candidates based on density functional theory (DFT) calculations combining reverse searching algorithm. First, the mechanism of hydrogen transfer from H-donor to coal radical was investigated by using common model compounds. DFT calculations show that the concerted hydrogen transfer route promoted by coal radicals is the dominant pathway. The C–H bond dissociation enthalpies (BDEs) show strong correlation with intrinsic reaction barriers and rate constants (in log scale), which allow us to define a cheap metric for comparing the hydrogen-donation ability of different H-donors. Then the framework for rational design of H-donor candidates is established to seek molecules with low C–H BDEs based on inverse molecular design strategy. In the searching procedu... |
| Databáze: | OpenAIRE |
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