The adsorption and migration behavior of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene

Olsson, Emilia; Hussain, Tanveer; Karton, Amir; Cai, Qiong

doi:10.1016/j.carbon.2020.03.028

Cited by 38 publications

(33 citation statements)

References 103 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…[7,11,[36][37][38] In this study, we investigate the effect of these morphologies on defect formation as a function of lattice position. Based on our previous investigation of defect formation on graphene, [32,34] the following defects are considered: carbon vacancy (V C ), nitrogen substitutional or graphitic nitrogen defect (N C ), nitrogen substitutional defect and carbon vacancy or pyridinic nitrogen defect (N C V C ), oxygen substitutional defect (O C ), double oxygen substitutional defect (2O C ), oxygen substitutional defect and carbon vacancy (O C V C ), triple oxygen substitutional defect (3O C ), nitrogen and oxygen substitutional defect (N C O C ), and double oxygen single nitrogen substitutional defect (N C 2O C ). [7,32,34] The curved carbon models used in this work are based on the reconstructed graphite models previously developed by Lechner et al and Thinius et al [20,40] The pristine model consists of 800 carbon atoms, with an average interlayer separation of 3.75 Å (ranging from 4.04 Å at defect position 1 to 3.09 Å at defect position 8) based on previous small angle X-ray scattering/wide angle X-ray scattering characterization of HC anode materials.…”

Section: Resultsmentioning

confidence: 99%

“…Previously, we have studied defects on the basal plane (using graphene as a model for this structural motif), cylindrical pores (using carbon nanotubes as a model for curved motifs), and planar graphitic pores (using bilayer graphite as a model for the graphitic stacks with varying interlayer distances). [7,21,[32][33][34][35] In this paper, we consider more complex HC models, to include the effect of edges, curvature, and strain on the defect formation. These models are based on the reconstructed graphite (10)(11) surface, which we have employed previously to study metal binding at the transition from curved to planar carbon morphologies.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Defects in Hard Carbon: Where Are They Located and How Does the Location Affect Alkaline Metal Storage?

Olsson

Cottom

Cai

2021

Small

Self Cite

View full text Add to dashboard Cite

Hard carbon anodes have shown significant promise for next‐generation battery technologies. These nanoporous carbon materials are highly complex and vary in structure depending on synthesis method, precursors, and pyrolysis temperature. Structurally, hard carbons are shown to consist of disordered planar and curved motifs, which have a dramatic impact on anode performance. Here, the impact of position on defect formation energy is explored through density functional theory simulations, employing a mixed planar bulk and curved surface model. At defect sites close to the surface, a dramatic decrease (≥50%) in defect formation energy is observed for all defects except the nitrogen substitutional defect. These results confirm the experimentally observed enhanced defect concentration at surfaces. Previous studies have shown that defects have a marked impact on metal storage. This work explores the interplay between position and defect type for lithium, sodium, and potassium adsorption. Regardless of defect location, it is found that the energetic contributions to the metal adsorption energies are principally dictated by the defect type and carbon interlayer distance.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Defects in Hard Carbon: Where Are They Located and How Does the Location Affect Alkaline Metal Storage?

Olsson

Cottom

Cai

2021

Small

Self Cite

View full text Add to dashboard Cite

show abstract

“…Ma et al reported hydrogen adsorption on Co-4-doped defective graphene and discovered that point defects in graphene can effectively improve the hydrogen storage capacity of Co-4 [ 21 ]. Despite much research on defective graphene [ 22 , 23 , 24 , 25 ], few relevant research on SF 6 decomposition product detection have been reported.…”

Section: Introductionmentioning

confidence: 99%

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Pang

Cai

et al. 2020

Sensors

View full text Add to dashboard Cite

In this study, we investigate Pd3-cluster-modified 555–777 graphene (Pd3-graphene) as a novel resistor-type gas sensor to detect SF6 decomposition products based on density functional theory calculations. We obtained and minutely analyzed the relevant parameters of each most stable adsorption configuration to explore the microscopic mechanism during gas adsorption. Theoretical results reveal that Pd3-graphene shows great adsorption capacity and sensitivity toward those decompositions. High adsorption energies and abundant charge transfer amounts could guarantee a stable adsorption structure of decomposition gases on Pd3-graphene surface. The complex change of density of states verifies a strong chemical reaction between the gases and the surface. Moreover, the conductivity of Pd3-graphene would improve due to the decrease of energy gap, and the sensitivity was calculated as SOF2 > H2S > SO2 > SO2 F2. This work provides an effective method to evaluate the operation status of SF6 gas-insulated equipment.

show abstract

“…Hereby, the emitted water vapor is therefore adsorbed by the zeolite, and the released enthalpy of adsorption Q ads can serve as a heat source in the process where a higher temperature is required. Until now, the value of the adsorption rate (quantity of adsorbate adsorbed by the adsorbent by a unit of mass or volume) achieved by certain studies and experiments carried out is not yet satisfactory [70][71][72][73][74][75][76][77][78][79][80][81][82][83][84][85]. Moreover, maturity and self-sufficiency are still the major challenges to be addressed.…”

Section: Adsorption Storage Processmentioning

confidence: 99%

Recent Status and Prospects on Thermochemical Heat Storage Processes and Applications

Gbenou

Fopah-Lele

Wang

2021

Entropy

View full text Add to dashboard Cite

Recent contributions to thermochemical heat storage (TCHS) technology have been reviewed and have revealed that there are four main branches whose mastery could significantly contribute to the field. These are the control of the processes to store or release heat, a perfect understanding and designing of the materials used for each storage process, the good sizing of the reactor, and the mastery of the whole system connected to design an efficient system. The above-mentioned fields constitute a very complex area of investigation, and most of the works focus on one of the branches to deepen their research. For this purpose, significant contributions have been and continue to be made. However, the technology is still not mature, and, up to now, no definitive, efficient, autonomous, practical, and commercial TCHS device is available. This paper highlights several issues that impede the maturity of the technology. These are the limited number of research works dedicated to the topic, the simulation results that are too illusory and impossible to implement in real prototypes, the incomplete analysis of the proposed works (simulation works without experimentation or experimentations without prior simulation study), and the endless problem of heat and mass transfer limitation. This paper provides insights and recommendations to better analyze and solve the problems that still challenge the technology.

show abstract

The adsorption and migration behavior of divalent metals (Mg, Ca, and Zn) on pristine and defective graphene

Cited by 38 publications

References 103 publications

Defects in Hard Carbon: Where Are They Located and How Does the Location Affect Alkaline Metal Storage?

Defects in Hard Carbon: Where Are They Located and How Does the Location Affect Alkaline Metal Storage?

Adsorption Properties of Pd3-Modified Double-Vacancy Defect Graphene toward SF6 Decomposition Products

Recent Status and Prospects on Thermochemical Heat Storage Processes and Applications

Contact Info

Product

Resources

About