KHCO3 activated biochar supporting MgO for Pb(II) and Cd(II) adsorption from water: Experimental study and DFT calculation analysis

There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

Abstract

A new strategy that simultaneous use of KHCO3 activated biochar and nano-MgO incorporation for Pb2+ and Cd2+ removal from water was raised. After activating by KHCO3, the BC showed a higher surface area and could carry more MgO nanoparticles the BC owned. The synthesized MgO-K-BC had a large adsorption capacity for Pb2+ (1625.5 mg/g) and Cd2+ (480.8 mg/g). Multiple characterization and comparative test have been performed to demonstrate that ion-exchange, precipitation, and complexation are the main mechanisms for Pb2+ and Cd2+ removal by MgO-K-BC. In order to further explore the adsorption mechanism in-depth, the density functional theory (DFT) calculation combined with experimental results were performed. The O-top of MgO was the most stable adsorption site for Pb2+/Cd2+ adsorption compared with other adsorption sites (Mg-top, bridge, and hollow). In addition, the results of charge density maps and projected density of state (PDOS) showed that the overlap of electron cloud and orbits between MgO and Pb2+ were denser than Cd2+, indicating that MgO-K-BC had a stronger affinity for Pb2+ than Cd2+, so that, MgO-K-BC had a higher adsorption capacity for Pb2+ than Cd2+. This work provides a deep understand of the mechanism for heavy metals adsorption by metal oxide and a practical and theoretical guidance for adsorbent preparation with high adsorption ability for heavy metal.

Related collections

Most cited references 53

Record: found
Abstract: found
Article: not found

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.

Paolo Giannozzi, Stefano Baroni, Nicola Bonini … (2010)

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

0 comments Cited 1875 times – based on 0 reviews      Review now

Bookmark

Record: found
Abstract: found
Article: not found

Advanced capabilities for materials modelling with Quantum ESPRESSO

P. Giannozzi, O. Andreussi, T Brumme … (2017)

Quantum EXPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum EXPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.