Effects of oxygen functional complexes on arsenic adsorption over carbonaceous surface

Journal of Hazardous Materials
Zhengyang GaoWeijie Yang

Abstract

The adsorption mechanism of As2O3 on carbonaceous surface modified with oxygen functional complexes was studied using density functional theory to understand the effect of oxygen functional complexes on arsenic adsorption. Full-parameter geometrical optimization and single point energy were calculated on B3LYP/def2-SVP and B3LYP/def2-TZVP level. Results showed that As2O3 adsorption on bare carbonaceous surface took place in physical as well as chemical way. The adsorption energies were between -2.07 kJ/mol to -480.20 kJ/mol. Compared to armchair model, zigzag model was more suitable as a carbonaceous sorbent. The participation of oxygen functional complexes greatly promoted the surface activity of carbonaceous surface and its adsorption capacity on arsenic. The adsorption energies of arsenic on carbonaceous surface with oxygen functional complexes were between -111.56 kJ/mol to -669.46 kJ/mol. The promotion order of oxygen functional complexes on surface activity was: phenol > lactone > carbonyl > semiquinone > carboxyl. Oxygen functional complexes promoted adsorption capacity of carbonaceous surface through enhancing the activities of neighboring carbon atoms rather than directly providing active sites. Mayer bond order was a ...Continue Reading

Citations

Apr 21, 2021·Journal of Nanoscience and Nanotechnology·Chih-Kuei ChenChang-Tang Chang

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.