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黄铁矿(100)表面性质的密度泛函理论计算及其对浮选的影响 被引量:23
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作者 李玉琼 陈建华 +1 位作者 陈晔 郭进 《中国有色金属学报》 EI CAS CSCD 北大核心 2011年第4期919-926,共8页
采用密度泛函理论(DFT)平面波赝势方法计算理想黄铁矿(100)表面的结构弛豫、原子的Mulliken布居以及电子结构,并解释黄铁矿体相中电荷分布异常的原因。从浮选角度分析表面结构和性质对黄铁矿浮选行为的影响。结果表明:黄铁矿(100)表面... 采用密度泛函理论(DFT)平面波赝势方法计算理想黄铁矿(100)表面的结构弛豫、原子的Mulliken布居以及电子结构,并解释黄铁矿体相中电荷分布异常的原因。从浮选角度分析表面结构和性质对黄铁矿浮选行为的影响。结果表明:黄铁矿(100)表面弛豫较小,表面Fe-S相互作用相对于体相增强;表面5配位的铁原子具有较高的活性;表面层铁硫原子的能隙降低;表面层的导电性强于体相的,表面的电化学活性增强。 展开更多
关键词 黄铁矿表面 密度泛函理论计算 Mulliken布居 电子结构 浮选
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含空位缺陷黄铁矿(100)表面吸附氢氧根和羟基钙的量子化学研究 被引量:11
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作者 陈建华 李玉琼 +1 位作者 衷水平 郭进 《中国有色金属学报》 EI CAS CSCD 北大核心 2013年第3期859-865,共7页
采用密度泛函理论方法研究硫空位和铁空位缺陷对氢氧根和羟基钙在黄铁矿表面吸附的影响。计算结果表明,铁空位能减弱氢氧根的吸附,硫空位能促进氢氧根的吸附,而铁空位和硫空位缺陷都能增强羟基钙在黄铁矿表面的吸附。氢氧根在硫空位缺... 采用密度泛函理论方法研究硫空位和铁空位缺陷对氢氧根和羟基钙在黄铁矿表面吸附的影响。计算结果表明,铁空位能减弱氢氧根的吸附,硫空位能促进氢氧根的吸附,而铁空位和硫空位缺陷都能增强羟基钙在黄铁矿表面的吸附。氢氧根在硫空位缺陷形成的活性铁原子上的吸附能力比在铁空位缺陷形成的活性硫原子上的吸附能力强。对于羟基钙分子,在硫空位缺陷存在的情况下氧原子与黄铁矿表面铁原子成键,在铁空位缺陷存在的情况下钙原子与周围的硫原子发生作用,从而促进了钙原子在黄铁矿表面空位缺陷处的吸附。 展开更多
关键词 黄铁矿表面 空位缺陷 吸附 浮选
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Flotation and surface modification characteristics of galena,sphalerite and pyrite in collecting-depressing-reactivating system 被引量:7
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作者 T.H.PAK 孙体昌 +1 位作者 徐承焱 Y.H.JO 《Journal of Central South University》 SCIE EI CAS 2012年第6期1702-1710,共9页
The flotation tests and XPS analyses on galena,sphalerite and pyrite have been carried out in a collecting-depressing-reactivating system(hereafter referred as the CDR system).In this system,sulfide minerals were firs... The flotation tests and XPS analyses on galena,sphalerite and pyrite have been carried out in a collecting-depressing-reactivating system(hereafter referred as the CDR system).In this system,sulfide minerals were first collected and activated by the collector,and then depressed strongly by Ca(OH)2 in the strong alkaline solution,and finally reactivated by H2SO4.The flotation tests of pure minerals show that in this system the flotation behaviors of sphalerite and pyrite present irreversible characteristics along with the change of pulp potential.Furthermore,through the CDR system,considerable differences in the flotabilities between galena and sphalerite/pyrite are also observed.The XPS analysis results for galena,sphalerite and pyrite in a CDR system show that in the strong alkaline solution,some of the collectors,that have been already adsorbed on the mineral surface in the collecting process,are desorbed by Ca(OH)2.The XPS analysis results also show that in H2SO4 reactivating process,the surface hydroxides of galena are desorbed again by H2SO4 and replaced by diethyl dithiocarbamate,but those of sphalerite and pyrite are not desorbed.This flotation system may be applied to the bulk-differential flotation process of sulfur-bearing low-grade lead-zinc ores. 展开更多
关键词 CDR system XPS analysis GALENA SPHALERITE PYRITE
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Investigation of pyrite surface state by DFT and AFM
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作者 先永骏 聂琪 +2 位作者 文书明 刘建 邓久帅 《Journal of Central South University》 SCIE EI CAS CSCD 2015年第7期2508-2514,共7页
The surface states of pyrite(Fe S2) were theoretically investigated using first principle calculation based on the density functional theory(DFT). The results indicate that both the(200) and(311) surfaces of pyrite un... The surface states of pyrite(Fe S2) were theoretically investigated using first principle calculation based on the density functional theory(DFT). The results indicate that both the(200) and(311) surfaces of pyrite undergo significant surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the surface, S atoms in the first surface layer move outward from the bulk, while Fe atoms move toward the bulk, forming an S-rich surface. The surface relaxation processes are driven by electrostatic interaction, which is evidenced by a relative decrease in the surface energy after surface relaxation. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. Atomic force microscopy(AFM) analysis reveals that only sulfur atom is visible on the pyrite surface. This result is consistent with the DFT data. Such S-rich surface has important influence on the flotation properties of pyrite. 展开更多
关键词 pyrite density functional theory(DFT) surface energy surface relaxation S-rich surface
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