First-Principles Comparison of Proton and Divalent Copper Cation Exchange Energy Landscapes in SSZ-13 Zeolite

2018 ◽  
Vol 122 (41) ◽  
pp. 23564-23573 ◽  
Author(s):  
Sichi Li ◽  
Hui Li ◽  
Rajamani Gounder ◽  
Anthony Debellis ◽  
Imke B. Müller ◽  
...  
Keyword(s):  
Cation Exchange ◽  
First Principles ◽  
Copper Cation ◽  
Exchange Energy ◽  
Energy Landscapes ◽  
Divalent Copper

scholarly journals Metal dimer sites in ZSM-5 zeolite for methane-to-methanol conversion from first-principles kinetic modelling: is the [Cu–O–Cu]2+motif relevant for Ni, Co, Fe, Ag, and Au?

2017 ◽  
Vol 7 (7) ◽  
pp. 1470-1477 ◽  
Author(s):  
Adam A. Arvidsson ◽  
Vladimir P. Zhdanov ◽  
Per-Anders Carlsson ◽  
Henrik Grönbeck ◽  
Anders Hellman
Keyword(s):  
First Principles ◽  
Kinetic Modelling ◽  
Methanol Conversion ◽  
Direct Conversion ◽  
Energy Landscapes ◽  
Reaction Energy ◽  
Conversion Of Methane

Reaction energy landscapes for the direct conversion of methane to methanol over ZSM-5 for Cu, Ni, Co and Fe dimer sites.

scholarly journals Influence of Ti/V Cation-Exchange in Na2Ti3O7 on Na-Ion Negative Electrode Performance: An Insight from First-Principles Study

2020 ◽  
Vol 124 (33) ◽  
pp. 17897-17906
Author(s):  
Chol-Jun Yu ◽  
Suk-Gyong Hwang ◽  
Yong-Chol Pak ◽  
Song-Hyok Choe ◽  
Jin-Song Kim ◽  
...  
Keyword(s):  
Cation Exchange ◽  
First Principles ◽  
Negative Electrode ◽  
Electrode Performance ◽  
First Principles Study

scholarly journals Mechanistic insight into copper cation exchange in cadmium selenide semiconductor nanocrystals using X-ray absorption spectroscopy

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Alex Khammang ◽  
Joshua T. Wright ◽  
Robert W. Meulenberg
Keyword(s):  
Cation Exchange ◽  
Absorption Spectroscopy ◽  
Cooperative Behavior ◽  
Semiconductor Nanocrystals ◽  
Copper Cation ◽  
Energy Materials ◽  
X Ray ◽  
Data Points ◽  
X Ray Absorption

AbstractIn terms of producing new advances in sustainable nanomaterials, cation exchange (CE) of post-processed colloidal nanocrystals (NCs) has opened new avenues towards producing non-toxic energy materials via simple chemical techniques. The main processes governing CE can be explained by considering hard/soft acid/base theory, but the detailed mechanism of CE, however, has been debated and has been attributed to both diffusion and vacancy processes. In this work, we have performed in situ x-ray absorption spectroscopy to further understand the mechanism of the CE of copper in solution phase CdSe NCs. The x-ray data indicates clear isosbestic points, suggestive of cooperative behavior as previously observed via optical spectroscopy. Examination of the extended x-ray absorption fine structure data points to the observation of interstitial impurities during the initial stages of CE, suggesting the diffusion process is the fundamental mechanism of CE in this system.

scholarly journals A First-Principles-Based Potential for the Description of Alkaline Earth Metals

2012 ◽  
Vol 2012 ◽  
pp. 1-8 ◽  
Author(s):  
Johannes M. Dieterich ◽  
Sebastian Gerke ◽  
Ricardo A. Mata
Keyword(s):  
First Principles ◽  
Alkaline Earth ◽  
Relativistic Effects ◽  
Alkaline Earth Metals ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Energy Landscapes ◽  
Atom Clusters ◽  
Basic Set ◽  
Reference Potential

We present a set of Gupta potentials fitted against highest-level ab initio data for interactions of the alkaline earth metals: beryllium, magnesium, and calcium. Reference potential energy curves have been computed for both pure and mixed dimers with the coupled cluster method including corrections for basic set incompleteness and relativistic effects. To demonstrate their usability for the efficient description of high-dimensional complex energy landscapes, the obtained potentials have been used for the global optimization of 38- and 42-atom clusters. Both pure and mixed compositions (binary and ternary clusters) were investigated. Distinctive trends in the structure of the latter are discussed.

Density Functional Theory Study of the Energy Landscapes for the Channeling of Li in LiFePO4

2019 ◽  
Vol 288 ◽  
pp. 98-103
Author(s):  
Batsaikhan Tankhilsaikhan ◽  
Semen Gorfman ◽  
Naran Tungalag ◽  
Norovsambuu Tuvjargal ◽  
Jav Davaasambuu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Energy Landscape ◽  
First Principles Calculation ◽  
Density Functional Theory Study ◽  
Energy Landscapes ◽  
Functional Theory ◽  
One Dimensional ◽  
Structure Relaxation

By adopting the first-principles calculation based on density functional theory (DFT), the diffuse pattern and the energy landscape for Li transfer in the LiFePO4 are investigated for the three different directions. The results of relaxed structure are compared with those of the non-relaxed structure and the energy barriers are significantly reduced and the effect of structure relaxation is most obvious for Li displacement along [100] direction. Energy barrier for the Li diffusion along [010] direction is lower than the other two direction in both calculation which indicates that the Li diffusion in LiFePO4 is one dimensional.

Coordination Lamellar Nanofibers Consisting of N-(2-Hydroxydodecyl)-substituted Amino Acid and Divalent Copper Cation

2014 ◽  
Vol 43 (7) ◽  
pp. 1031-1033
Author(s):  
Teppei Yamada ◽  
Yusuke Minami ◽  
Nobuo Kimizuka
Keyword(s):  
Amino Acid ◽  
Copper Cation ◽  
Divalent Copper

Membrane Potentials II. The measurement of the e. m. f. of cells containing the cation-exchange membrane, cross-linked polymethacrylic acid

1961 ◽  
Vol 262 (1309) ◽  
pp. 257-270 ◽  
Keyword(s):  
Membrane Potential ◽  
Cation Exchange ◽  
First Principles ◽  
Ionic Transport ◽  
Membrane Potentials ◽  
Transport Numbers ◽  
Membrane Composition ◽  
Polymethacrylic Acid ◽  
Exchange Membrane ◽  
Membrane Cell

Measurements of membrane potentials, ionic transport numbers, solvent transport numbers, membrane composition and intra-membrane activity coefficients for the system, KOH (aq.)/polymethacrylate membrane/KOH (aq.) are presented and used to test the principal theories of membrane potential. In no case was the agreement between the observed and calculated e. m. f.’ s of the appropriate membrane cell sufficient to justify the calculation of membrane potentials from first principles. Possible reasons for these discrepancies are given.

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