An insight into effect of surface functional groups on reactivity of Sphalerite (110) surface with Xanthate collector: a DFT study

Authors

  • M. Abdollahy Department of Mining Engineering, Faculty of Engineering & Technology, Tarbiat Modares University, Tehran, Iran
  • M. Mohseni Department of Mining Engineering, Faculty of Engineering & Technology, Tarbiat Modares University, Tehran, Iran
  • M. R. Khalesi Department of Mining Engineering, Faculty of Engineering & Technology, Tarbiat Modares University, Tehran, Iran
  • R. Poursalehi Department of Materials Engineering, Faculty of Engineering & Technology, Tarbiat Modares University, Tehran, Iran
Abstract:

The reactivity of the protonated and hydroxylated sphalerite (1 1 0) surface with xanthate was simulated using the density functional theory (DFT). The difference between the energy of the lowest unoccupied molecular orbital of the sphalerite surface and the energy of the highest occupied molecular orbital of xanthate (  was used to compare the reaction capability of xanthate with fresh and functionalized surfaces. The Mulliken atomic charge analysis was used to provide an in-depth insight into the effects of –H+ and –OH- groups on the reactivity of Zn atoms at the sphalerite surface. The  values for different systems showed that the protonated surfaces exposed a higher reactivity with xanthate than the fresh and hydroxylated surfaces. The results of the Mulliken atomic charge analysis demonstrated that after the formation of –H+ and –OH- contained groups on the sphalerite surface, the surface atoms found a new charge due to the reduction and oxidation mechanism. In addition, the results obtained revealed that the electrophilicity of Zn atoms after the ion adsorption could be considered as a key factor in the reactivity of the sphalerite surface with xanthate. The DFT-based calculations also showed that different alkyl groups of xanthate had no significant influence on the reactivity of their head groups. The findings of this research work provided insights into the reactions of the sphalerite surface with xanthate.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

a study of translation of english litrary terms into persian

چکیده هدف از پژوهش حاضر بررسی ترجمه ی واژه های تخصصی حوزه ی ادبیات به منظور کاوش در زمینه ی ترجمه پذیری آنها و نیز راهکار های به کار رفته توسط سه مترجم فارسی زبان :سیامک بابایی(1386)، سیما داد(1378)،و سعید سبزیان(1384) است. هدف دیگر این مطالعه تحقیق در مورد روش های واژه سازی به کار رفته در ارائه معادل های فارسی واژه های ادبی می باشد. در راستای این اهداف،چارچوب نظری این پژوهش راهکارهای ترجمه ار...

15 صفحه اول

the effect of consciousness raising (c-r) on the reduction of translational errors: a case study

در دوره های آموزش ترجمه استادان بیشتر سعی دارند دانشجویان را با انواع متون آشنا سازند، درحالی که کمتر به خطاهای مکرر آنان در متن ترجمه شده می پردازند. اهمیت تحقیق حاضر مبنی بر ارتکاب مکرر خطاهای ترجمانی حتی بعد از گذراندن دوره های تخصصی ترجمه از سوی دانشجویان است. هدف از آن تاکید بر خطاهای رایج میان دانشجویان مترجمی و کاهش این خطاها با افزایش آگاهی و هوشیاری دانشجویان از بروز آنها است.از آنجا ک...

15 صفحه اول

DFT–LDA study of NO adsorption on Rh(110) surface

We examine the interaction between NO and the Rh(110) surface using ab initio DFT–LDA pseudo-potential plane-wave total energy calculations. Four different adsorption sites for perpendicular NO are considered. The short-bridge site with linear NO is found to be the optimal adsorption configuration. It is also possible for NO to bond parallel to the surface, and this may be the precursor to NO d...

full text

Effect of vacancy defects on electronic properties and activation of sphalerite (110) surface by first-principles

The electronic properties of sphalerite (110) surface with Zn-vacancy and S-vacancy were calculated by using density-functional theory, and the effects of vacancy defect on the copper activation of sphalerite were investigated. The calculated results indicate that surface state occurs in the band gap of Zn-vacancy sphalerite, which is from the contribution of S 3p orbital at the first layer of ...

full text

Exploring mechanism of xanthate adsorption on chalcopyrite surface: An atomic force microscopy study

In this work, adsorption of the potassium amyl xanthate collector on the pure chalcopyrite surface was studied by applying atomic force microscopy (AFM). The adsorption experiments were carried out at different concentrations of the collector and at diverse pH values in the presence or absence of exterior ions. The changes occurring in the surface morphology of chalcopyrite due to the collector...

full text

the effect of functional/notional approach on the proficiency level of efl learners and its evaluation through functional test

in fact, this study focused on the following questions: 1. is there any difference between the effect of functional/notional approach and the structural approaches to language teaching on the proficiency test of efl learners? 2. can a rather innovative language test referred to as "functional test" ge devised so so to measure the proficiency test of efl learners, and thus be as much reliable an...

15 صفحه اول

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 9  issue 2

pages  431- 439

publication date 2018-04-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023