A comprehensive exploration of mercury adsorption sites on the carbonaceous surface: A DFT study

Gao, Yan; Gao, Zhengyang; Zhao, Mingliang; Yang, Weijie; Ding, Xiaobin

doi:10.1016/j.fuel.2020.118781

Cited by 45 publications

(13 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Some previous studies have also adopted the same approach. [ 51 ] All adsorption structures of Li 2 S n on MgONT are shown in Figure 2. For the adsorption of Li 2 S on MgONT, every Li atom locates on the top of an oxygen atom and forms chemical bonds with two Mg atoms and one oxygen atom.…”

Section: Resultsmentioning

confidence: 99%

“…Some previous studies have also adopted the same approach. [51] All adsorption structures of Li For the adsorption of Li 2 S 6 and Li 2 S 8 on MgONTv1, the adsorption structures are both similar to that of the adsorption of Li 2 S 4 . The shortest adsorption distance is between S and O, which is 0.73, 0.64, and 0.52 Å (1 Å = 10 À10 m) in Li 2 S 4 , Li 2 S 6 , and Li 2 S 8 , respectively.…”

Section: Adsorption Of Lipss On the Surface Of Mgont And Mgontvmentioning

confidence: 90%

See 1 more Smart Citation

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Zhu

Hao

et al. 2021

Can J Chem Eng

View full text Add to dashboard Cite

In recent years, lithium–sulphur batteries have received great attention due to their high theoretical specific capacity. In the exploration of improving battery performance, developing suitable anchoring materials is one of the ways to suppress the shuttle effect which is one of the main problems of lithium–sulphur batteries. In this work, we investigated the anchoring ability of MgO nanotubes (MgONT) and defective MgO nanotubes (MgONTv) to lithium polysulphides (LiPSs) by density functional theory (DFT). The defect formation energy, the HOMO and LUMO of the defective MgONT, the energy difference (ΔE), and the adsorption energy were calculated. The optimized structures of LiPSs adsorbed on the MgONT and MgONTv were also obtained. The calculation results show that MgONTv1 has a strong adsorption effect on LiPSs, and its adsorption energy ranges from −1.78 to −4.51 eV. The adsorption of LiPSs narrows the bandgap of MgONTv. In other words, the conductivity of MgONTv is better than the pristine one. Our study demonstrates that MgONTv has more robust adsorption performance for LiPSs, which is an effective addictive material for the cathode of lithium–sulphur batteries. It can provide a theoretical basis for exploring the application of new one‐dimensional anchoring materials in the cathode of lithium–sulphur batteries.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Adsorption Of Lipss On the Surface Of Mgont And Mgontvmentioning

confidence: 90%

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Zhu

Hao

et al. 2021

Can J Chem Eng

View full text Add to dashboard Cite

show abstract

“…The main research contents of adsorption kinetics are adsorption, desorption rate, and various influencing factors, which will help to further explore the mechanism of chemical adsorption and heterogeneous catalytic reaction [ 32 , 40 , [79] , [80] , [81] , [82] ]. Here, we use DFT to calculate the binding energies of amino, hydroxyl and oxygen double bonds on phenylalanine (PHE) with MAPbI 3 surface.…”

Section: Dft Simulationmentioning

confidence: 99%

“…Therefore, we will focus on reviewing and discussing the work related to perovskite thermochromic smart window (PTSW). In addition, because the density functional theory (DFT) simulation shows extremely reliable accuracy in revealing the reaction mechanism, predicting new materials, etc., and has been widely used in the perovskite photovoltaic field [ [31] , [32] , [33] , [34] , [35] , [36] , [37] , [38] , [39] , [40] , [41] ], we will also summarize and discuss its application in the thermochromic field. In short, this review is divided into three parts: In the first part, we introduce DFT simulation and its specific functions in detail; In the second part, we reviewed the recent work on PTSW and put forward our analysis and suggestions; Finally, we summarized the content of the article and put forward our own views on the future development of PTSW.…”

Section: Introductionmentioning

confidence: 99%

Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation

Ning

Chen

Wang

et al. 2023

Heliyon

View full text Add to dashboard Cite

“…For comparison, only one Al atom showed the best performance for Hg 0 adsorption. Compared to the defective structure of opened C atom, Yan et al [ 77 ] investigated both the Zigzag and Armchair models of complete benzene rings lacking one or two carbon atoms. In particular, only semiquinone favored the chemisorption of Hg 0 because the oxygen atom was also the active site to interact with the Hg 0 while the other groups showed physisorption of Hg 0 .…”

Section: Micro-scale Mechanism Of Physical-chemical Evolution Of Hspc...mentioning

confidence: 99%

The Effects of Physical-Chemical Evolution of High-Sulfur Petroleum Coke on Hg0 Removal from Coal-Fired Flue Gas and Exploration of Its Micro-Scale Mechanism

Jiang

Diao

2022

IJERPH

View full text Add to dashboard Cite

As the solid waste by-product from the delayed coking process, high-sulfur petroleum coke (HSPC), which is hardly used for green utilization, becomes a promising raw material for Hg0 removal from coal-fired flue gas. The effects of the physical–chemical evolution of HSPC on Hg0 removal are discussed. The improved micropores created by pyrolysis and KOH activation could lead to over 50% of Hg0 removal efficiency with the loss of inherent sulfur. Additional S-containing and Br-containing additives are usually introduced to enhance active surface functional groups for Hg0 oxidation, where the main product are HgS, HgBr, and HgBr2. The chemical–mechanical activation method can make additives well loaded on the surface for Hg0 removal. The DFT method is used to sufficiently explain the micro-scale reaction mechanism of Hg0 oxidation on the surface of revised-HSPC. ReaxFF is usually employed for the simulation of the pyrolysis of HSPC. However, the developed mesoporous structure would be a better choice for Hg0 removal in that the coupled influence of pore structure and functional groups plays a comprehensive role in both adsorption and oxidation of Hg0. Thus, the optimal porous structure should be further explored. On the other hand, both internal and surface sulfur in HSPC should be enhanced to be exposed to saving sulfur additives or obtaining higher Hg0 removal capacity. For it, controllable pyrolysis with different pyrolysis parameters and the chemical–mechanical activation method is recommended to both improve pore structure and increase functional groups for Hg0 removal. For simulation methods, ReaxFF and DFT theory are expected to explain the micro-scale mechanisms of controllable pyrolysis, the chemical–mechanical activation of HSPC, and further Hg0 removal. This review work aims to provide both experimental and simulational guidance to promote the development of industrial application of Hg0 adsorbent based on HSPC.

show abstract

A comprehensive exploration of mercury adsorption sites on the carbonaceous surface: A DFT study

Cited by 45 publications

References 55 publications

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Exploring anchoring performance of defective MgO nanotubes for lithium–sulphur batteries: A density functional theory (DFT) study

Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation

The Effects of Physical-Chemical Evolution of High-Sulfur Petroleum Coke on Hg0 Removal from Coal-Fired Flue Gas and Exploration of Its Micro-Scale Mechanism

Contact Info

Product

Resources

About