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在Rh16/In_(2)O_(3)催化剂上催化二氧化碳加氢合成甲醇的机理:密度泛函理论与微动力学模型的联合研究 被引量:2
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作者 王宇宁 龚杰松 +4 位作者 周嘉斌 陈志远 田冬 纳薇 高文桂 《燃料化学学报(中英文)》 EI CAS CSCD 北大核心 2024年第10期1462-1474,共13页
本研究采用密度泛函理论(DFT)和微动力学模型分析了Rh16/In_(2)O_(3)催化剂上二氧化碳(CO_(2))氢化成甲醇(CH_(3)OH)的情况;研究了Rh16/In_(2)O_(3)界面上H_(2)的自发解离和CO_(2)的有效吸附,其中,In_(2)O_(3)中的氧空位提供了有利的效... 本研究采用密度泛函理论(DFT)和微动力学模型分析了Rh16/In_(2)O_(3)催化剂上二氧化碳(CO_(2))氢化成甲醇(CH_(3)OH)的情况;研究了Rh16/In_(2)O_(3)界面上H_(2)的自发解离和CO_(2)的有效吸附,其中,In_(2)O_(3)中的氧空位提供了有利的效果。此外,Bader电荷分析显示Rh16上带有轻微的正电荷,这对于理解催化剂的电子特性和活性非常重要。证实了RWGS+CO-Hydro途径是甲醇合成的主要途径,其特点是经过一系列中间转化:CO_(2)*→COOH*→CO*+OH*→HCO*→CH_(2)O*→CH_(2)OH*→CH_(3)OH*。在不同温度(373−873 K)和压力(10^(−2)−10^(3)bar)下进行的反应速率控制程度分析(DRC)揭示了两个关键的动力学现象,在较低温度和较高压力下,转化步骤CO*+H*→HCO*显著影响总体反应速率;而在较高温度下,CH_(2)O*+H*→CH_(3)O*的步骤占主导地位。 展开更多
关键词 催化剂 密度泛函理论 微动力学分析 氧空位浓度 CO_(2)加氢制甲醇
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Carburization of ferrochromium metals in chromium ore fines containing coal during voluminal reduction by microwave heating 被引量:7
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作者 陈津 赵晶 +2 位作者 张猛 晏泓 周剑雄 《Journal of Central South University》 SCIE EI CAS 2009年第1期43-48,共6页
Chromium ore fines containing coal (COFCC) can be rapidly heated by microwave to conduct the voluminal reduction, which lays a foundation of getting sponge ferrochromium powders with a lower content of C. Under the co... Chromium ore fines containing coal (COFCC) can be rapidly heated by microwave to conduct the voluminal reduction, which lays a foundation of getting sponge ferrochromium powders with a lower content of C. Under the conditions of COFCC with n(O)-n(C) (molar ratio) as 1.00-0.84 and n(SiO2)-n(CaO) as 1.00-0.39, the samples were heated by 10 kW microwave power to reach the given temperatures and held for different times respectively. The results show that the low-C-Cr ferrochromium metal phase in the reduced materials forms before the high-C-Cr ferrochromium metal phase does. With increasing temperature the C content of ferrochromium metals is in a positive correlation with the content of Cr. The C content of ferrochromium metal in reduced materials is 0-10.07% with an average value of 4.68%. With the increase of holding time the Cr content in ferrochromium metals is in a negative correlation with the content of C, while the content of Fe changes in the contrary way. In the microwave field the kinetic conditions of carburization are closely related with the temperature of microwave heating, holding time and carbon fitting ratio. 展开更多
关键词 chromium ore fines containing coal (COFCC) ferrochromium metal microwave heating voluminal reduction CARBURIZATION
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Effect of ageing temperature on precipitation of A1-Cu-Li-Mn-Zr alloy 被引量:5
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作者 DENG Yan-jun HUANG Guang-jie +2 位作者 CAO Ling-fei WU Xiao-dong HUANG Li 《Journal of Central South University》 SCIE EI CAS CSCD 2018年第6期1340-1349,共10页
The precipitation behaviors of an A1-Cu-Li-Mn-Zr alloy at different ageing temperatures (120, 160 and 200 ~C) were investigated using Vickers hardness measurements and transmission electron microscopy (TEM) charac... The precipitation behaviors of an A1-Cu-Li-Mn-Zr alloy at different ageing temperatures (120, 160 and 200 ~C) were investigated using Vickers hardness measurements and transmission electron microscopy (TEM) characterization. Age hardening curves show an increase in precipitation kinetics with increasing ageing temperature. The results of TEM show that for the samples peak aged at 120 ~C, the amount of g' (A13Li), GP zones/0' (A12Cu) and Z (A15Cu6Li2) phases is obviously higher than that of T1 (A12CuLi) precipitates; while the samples peak aged at 160 and 200 ~C are usually dominated by T1 phase with a minor fraction of GP zones/0' and g', and the Z phase almost does not form. In addition, quantitative analysis on the T1 platelets demonstrates that the samples peak aged at 200 ~C have larger plate diameter and smaller area fraction of T1, as compared to the samples peak aged at 160 ~C. Correspondingly, the possible reasons for such phenomena are discussed. 展开更多
关键词 ageing temperature PRECIPITATION A1-Cu-Li-Mn-Zr alloy T1 phase Z (A15Cu6Li2) phase
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