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铅组分活化锡石促进辛基羟肟酸吸附的量子化学计算研究 被引量:2
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作者 莫峰 蓝卓越 +6 位作者 曹阳 童雄 谢贤 兰希雄 韩彬 符海桃 宋强 《中国矿业大学学报》 EI CAS CSCD 北大核心 2022年第6期1193-1200,共8页
基于密度泛函理论,采用Vienna Ab-initio Simulation Package(VASP)对经Pb^(2+)或PbOH^(+)活化的锡石开展了量子化学计算研究,研究了铅组分对辛基羟肟酸在锡石(110)面上吸附的影响.计算结果表明:Pb^(2+)和Pb(OH)^(+)可自发地吸附于锡石(... 基于密度泛函理论,采用Vienna Ab-initio Simulation Package(VASP)对经Pb^(2+)或PbOH^(+)活化的锡石开展了量子化学计算研究,研究了铅组分对辛基羟肟酸在锡石(110)面上吸附的影响.计算结果表明:Pb^(2+)和Pb(OH)^(+)可自发地吸附于锡石(110)面.Pb^(2+)在锡石(110)面的吸附能力大于Pb(OH)^(+),Pb^(2+)的吸附能更负且Pb—O键长更短,与锡石(110)面的吸附作用更稳定.辛基羟肟酸通过羟肟酸基团中的N与锡石(110)面的Sn吸附连接成键,其吸附能为-191.17 kJ/mol,因空间位阻作用,辛基羟肟酸并未与锡石(110)面形成螯合吸附.然而,通过Pb^(2+)和Pb(OH)^(+)对锡石(110)面活化后,辛基羟肟酸通过其O与锡石(110)面上吸附的Pb^(2+)或Pb(OH)^(+)中的Pb之间有电子转移形成化学键,吸附能分别为-223.01和-279.95 kJ/mol.Pb^(2+)和Pb(OH)^(+)提高了辛基羟肟酸在锡石(110)面的吸附能力和稳定性. 展开更多
关键词 锡石 浮选 铅组分 量子化学计算 辛基羟肟酸
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Fractionation of Zn,Cd and Pb in a Tropical Soil After Nine-Year Sewage Sludge Applications 被引量:9
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作者 T.A.R.NOGUEIRA W.J.MELO +3 位作者 I.M.FONSECA S.A.MARCUSSI G.M.P.MELO M.O.MARQUES 《Pedosphere》 SCIE CAS CSCD 2010年第5期545-556,共12页
A long-term field experiment was carried out in the experiment farm of the Sao Paulo State University,Brazil,to evaluate the phytoavailability of Zn,Cd and Pb in a Typic Eutrorthox soil treated with sewage sludge for ... A long-term field experiment was carried out in the experiment farm of the Sao Paulo State University,Brazil,to evaluate the phytoavailability of Zn,Cd and Pb in a Typic Eutrorthox soil treated with sewage sludge for nine consecutive years,using the sequential extraction and organic matter fractionation methods.During 2005-2006,maize(Zea mays L.) was used as test plants and the experimental design was in randomized complete blocks with four treatments and five replicates.The treatments consisted of four sewage sludge rates(in a dry basis):0.0(control,with mineral fertilization),45.0,90.0 and 127.5 t ha-1,annually for nine years.Before maize sowing,the sewage sludge was manually applied to the soil and incorporated at 10 cm depth.Soil samples(0-20 cm layer) for Zn,Cd and Pb analysis were collected 60 days after sowing.The successive applications of sewage sludge to the soil did not affect heavy metal(Cd and Pb) fractions in the soil,with exception of Zn fractions.The Zn,Cd and Pb distributions in the soil were strongly associated with humin and residual fractions,which are characterized by stable chemical bonds.Zinc,Cd and Pb in the soil showed low phytoavailability after nine-year successive applications of sewage sludge to the soil. 展开更多
关键词 heavy metals humic substance sequential extraction Zea mays L.
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