کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418648 | 1506995 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural model of arsenic(III) adsorbed on gibbsite based on DFT calculations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
It is well known that As(III) has a higher mobility compared to As(V) in the environment. This fact is explained by the high reversibility of As(III) adsorption on minerals such as Al (hydr)oxides. Nevertheless, experimental results pointed out that adsorption of As(III) leads to inner-sphere complexes, which appears to be in conflict with the high mobility of these species as inner-sphere complexes should be strongly attached. In this work we used density functional methods and cluster models to study two different mechanisms for the H3AsO3 adsorption on gibbsite-γ-Al(OH)3, one of the most abundant aluminum hydroxide minerals. Our results show that, differently from the As(V) case, As(III) is not adsorbed via an acid/base, but by a non-dissociative mechanism in which O-H bonds are not being broken. This non-dissociative mechanism also conciliates the high remobilization of As(III) with the apparently inconsistent formation of inner-sphere adsorption complexes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 762, Issues 1â3, 2 April 2006, Pages 17-23
Journal: Journal of Molecular Structure: THEOCHEM - Volume 762, Issues 1â3, 2 April 2006, Pages 17-23
نویسندگان
Augusto F. Oliveira, Ana Cláudia Q. Ladeira, VirgÃnia S.T. Ciminelli, Thomas Heine, Hélio A. Duarte,