Monte Carlo simulation of effect of MoO<sub>3</sub> doping on Cu(Ⅱ) adsorption of silica

Kaining DING; Jiao WANG; Zhejunyu JIN; Weiwei ZHAO; Xiaohua PU; Zongxiao LI

doi:10.11949/j.issn.0438-1157.20180968

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Monte Carlo simulation of effect of MoO₃ doping on Cu(Ⅱ) adsorption of silica

Material science and engineering, nanotechnology | 更新时间：2020-06-24

- Monte Carlo simulation of effect of MoO₃ doping on Cu(Ⅱ) adsorption of silica
- CIESC Journal Vol. 70, Issue 1, Pages: 355-359(2019)
- 作者机构：
  
  1.宝鸡文理学院化学化工学院，陕西宝鸡 721013
  2.西安交通工程学院，陕西西安 710300
  3.福州大学光化学研究所化学系，能源与环境光催化国家重点实验室，福建福州 350116
- 作者简介：
- 基金信息：
- DOI：10.11949/j.issn.0438-1157.20180968
  CLC： O 642.4
- Received：30 August 2018，
  
  Revised：2018-10-08，
  
  Published：05 January 2019
- 稿件说明：
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王姣, 金哲珺雨, 丁开宁, 赵微微, 蒲小华, 李宗孝. MoO₃掺杂对二氧化硅吸附Cu(Ⅱ)影响的Monte Carlo模拟[J]. 化工学报, 2019, 70(1): 355-359 DOI: 10.11949/j.issn.0438-1157.20180968.

WANG Jiao, JIN Zhejunyu, DING Kaining, ZHAO Weiwei, PU Xiaohua, LI Zongxiao. Monte Carlo simulation of effect of MoO₃ doping on Cu(Ⅱ) adsorption of silica[J]. CIESC Journal, 2019, 70(1): 355-359 DOI: 10.11949/j.issn.0438-1157.20180968.
王姣, 金哲珺雨, 丁开宁, 赵微微, 蒲小华, 李宗孝. MoO₃掺杂对二氧化硅吸附Cu(Ⅱ)影响的Monte Carlo模拟[J]. 化工学报, 2019, 70(1): 355-359 DOI: 10.11949/j.issn.0438-1157.20180968. DOI：

WANG Jiao, JIN Zhejunyu, DING Kaining, ZHAO Weiwei, PU Xiaohua, LI Zongxiao. Monte Carlo simulation of effect of MoO₃ doping on Cu(Ⅱ) adsorption of silica[J]. CIESC Journal, 2019, 70(1): 355-359 DOI: 10.11949/j.issn.0438-1157.20180968. DOI：

摘要

利用Monte Carlo方法，分别模拟二氧化硅和钼掺杂二氧化硅对Cu(Ⅱ)的吸附行为。结果表明，Cu(Ⅱ)被吸附于该纳米材料的表面和原子间隙之中；模拟发现加入少量氧化钼于二氧化硅中不会显著改变对Cu(Ⅱ)的吸附能力。同时采用广义梯度近似(GGA)的密度泛函理论(DFT)对其过程进行验证，并通过微量热技术佐证了二氧化硅及钼掺杂二氧化硅对水中Cu(Ⅱ)的吸附行为，实验发现，吸附过程的Δ

0，Δ

0，范德华力为吸附驱动力，分子模拟与实验结果相吻合。

Abstract

The adsorption behavior of Cu(Ⅱ) on silica and molybdenum doped silica was simulated by Monte Carlo method. The results show that Cu(Ⅱ) is adsorbed on the surface of the nanomaterial and the interatomic space. It is found that adding a small amount of molybdenum oxide to silica does not significantly change the adsorption capacity of Cu(Ⅱ). At the same time

the generalized gradient approximation (GGA) density functional theory (DFT) was used to verify the process

and the adsorption behavior of Cu(Ⅱ) in water by silica and molybdenum doped silica was verified by microcalorimetry. It was found that the adsorption process had Δ

van der Waals force as the adsorption driving force

and the molecular simulation was consistent with the experimental results.

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references

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Monte Carlo simulation of effect of MoO3 doping on Cu(Ⅱ) adsorption of silica

DOI：10.11949/j.issn.0438-1157.20180968

摘要

Abstract

关键词

Keywords

references

Monte Carlo simulation of effect of MoO₃ doping on Cu(Ⅱ) adsorption of silica