Structures, electronic properties and stability phase diagrams for copper(<scp>i</scp>/<scp>ii</scp>) bromide surfaces

Altarawneh, Mohammednoor; Marashdeh, Ali; Dlugogorski, Bogdan Z.

doi:10.1039/c4cp05840b

Cited by 15 publications

(6 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, its cubic F 4̅ 3 m symmetry results in zero birefringence. Similar cases are CuBr, CuI, and AgI. − As a parent diamond-like halide structure, the NLO performance in CuCl needs to be improved in the following two aspects: (i) enhancing the optical anisotropy for the birefringent phase matching by introducing new polar motifs and (ii) increasing the SHG response to satisfy requirements greater than 10 × KDP. Therefore, rational material design based on the basic CuCl binary structure is imperative.…”

Section: Resultsmentioning

confidence: 99%

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

et al. 2022

View full text Add to dashboard Cite

As an important family of potential mid-IR nonlinear optical (NLO) crystals, halides exhibit superiority in large optical band gaps and wide IR transparency. However, their second-harmonic generation (SHG) effects are generally small, limiting their frequency conversion efficiency in NLO processes. Diamond-like structures, due to the intrinsic polarization-parallel alignment of tetrahedral frameworks, enable sufficiently large SHG effects while maintaining balanced NLO performance in the mid-IR spectral region. Accordingly, in this study, we focused on the NLO performance mining and assembly of tetrahedral polar motifs in halides with unique diamond-like structures. We screened almost all diamond-like structures in inorganic halide systems and investigated in detail how their balanced NLO performances evolve with ideal and defective diamond-like structures. We predicted that the three existing diamond-like iodides, CuGaI 4 , Ag 2 CdI 4 , and Ag 2 ZnI 4 , can satisfy the balanced requirement of strong SHG effects (>3.9 pm/V) and large optical band gaps (>3 eV) by analyzing the microstructural NLO origin. Preliminary experiments also verified our predictions with Ag 2 CdI 4 (1.4 × AgGaS 2 and 3.3 eV) and Ag 2 HgI 4 (2.2 × AgGaS 2 and 2.4 eV). More importantly, a map with the diamond-like halide family tree was illuminated, unlocking dozens of diamond-like structures with balanced NLO properties, from ternary AgCdI

show abstract

Section: Resultsmentioning

confidence: 99%

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

et al. 2022

View full text Add to dashboard Cite

show abstract

“…It is of a prime importance to first demonstrate the anticipated accuracy level of the adapted theoretical framework against experimentally measured values. In our recent studies, we have thoroughly compared DFT-computed values with a wide array of structural and thermochemical properties reporting a rather very good agreement (a difference in the range of 2-6% in reference to experimental measurements) (Rayson et al, 2010;Altarawneh et al, 2011;Ahubelem et al, 2014;Altarawneh et al, 2015). Contrasted properties encompass bond dissociation enthalpies, reaction rate constants, pk A values, solvation energies, lattice constants; and electronic bang gaps.…”

Section: Bulk and Surface Propertiesmentioning

confidence: 99%

Formation of phenoxy-type Environmental Persistent Free Radicals (EPFRs) from dissociative adsorption of phenol on Cu/Fe and their partial oxides

et al. 2020

Self Cite

View full text Add to dashboard Cite

The interplay of phenolic molecules with 3d transition metals, such as Fe and Cu, and their oxide surfaces, provide important fingerprints for environmental burdens associated with thermal recycling of e-waste and subsequent generation of notorious dioxins compounds and phenoxy-type Environmental Persistent Free Radicals (EPFRs). DRIFTS and EPR measurements established a strong interaction of the phenol molecule with transition metal oxides via synthesis of phenolic-and catecholic-type EPFRs intermediates. In this contribution, we comparatively examined the dissociative adsorption of a phenol molecule, as the simplest model for phenolic-type compounds, on Cu and Fe surfaces and their partially oxidized configurations through accurate density functional theory (DFT) studies. The underlying aim is to elucidate the specific underpinning mechanism forming phenoxy-or phenolate-type EFPRs. Simulated results show that, the phenol molecule undergoes fission of its hydroxyl's O-H bond via accessible activation energies. These values are lower by 46.5 -74.1% when compared with the analogous gas phase value. Physisorbed molecules of phenol incur very low binding energies in the range of -2.1 --5.5 over clean Cu/Fe and their oxides surfaces. Molecular attributes based on charge transfer and geometrical features are in accord with the very weak interaction in physisorbed states. Thermo-kinetic parameters established over the temperature region of 300 and 1000 K, exhibit a lower activation energy for scission of phenolic's O-H bonds over the oxide surfaces in reference to their pure surfaces (24.7 and 43.0 kcal mol -1 vs 38.4 and 47.0 kcal mol -1 ).

show abstract

“…The presence of a particular surface termination in the nanostructures depends on its relative thermodynamic stability. For instance in a recent paper, we constructed a Wulff shape for copper bromide nanoparticles that incorporates more than one Miller index in its facets [43].…”

Section: Hematite (α-Fe 2 O 3 ) Clustermentioning

confidence: 99%

Reactions of products from thermal degradation of PVC with nanoclusters of α -Fe 2 O 3 (hematite)

Ahmed

Altarawneh

Jiang

et al. 2017

Chemical Engineering Journal

Self Cite

View full text Add to dashboard Cite

Polyvinyl Chloride (PVC) plastics constitutes a large fraction of buildings, packaging and electronic devices, whereas, the annual emission electric arc furnace dust (EAFD) from steel manufacturing operations has recently peaked at nearly 6 Mt. Co-pyrolysis of PVC with EAFD currently represents a focal abatement technology for both categories of pollutants. However, despite of several experimental investigations; the mechanisms underlying interaction between EAFD and PVC remain largely speculative. Herein, we examine theoretically reactions of major products from thermal degradation of PVC with nanoclusters of iron (III) oxide, α-Fe 2 O 3 (hematite) as a representative model for the various metal oxides in EAFD. The facile nature for the H-Cl bond fission over hematite is in line with experimental findings, pointing out to formation of iron chlorides from pyrolysis of Fe 2 O 3-PVC mixtures. Interaction of selected chlorinated C 1-C 3 cuts with the hematite structure preferentially proceeds via a dissociative adsorption pathway. Results from this study shall be instrumental to understand, on a precise molecular basis, fixation of halogens on transitional metal oxides; a viabjjle thermal recycling approach for polymeric materials laden with halogenated constituents. Highlights • Reactions of HCl and chlorinated VOCs with iron (III) oxide have been analysed. • Successive dissociation of HCl on F-O bonds converts Fe 2 O 3 into iron chloride. • Decomposition of chlorinated VOCs mainly occurs by dissociative addition. • Results herein demonstrate the chlorine fixation ability of iron oxides.

show abstract

Structures, electronic properties and stability phase diagrams for copper(i/ii) bromide surfaces

Cited by 15 publications

References 49 publications

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

Mid-Infrared Nonlinear Optical Halides with Diamond-like Structures: A Theoretical and Experimental Study

Formation of phenoxy-type Environmental Persistent Free Radicals (EPFRs) from dissociative adsorption of phenol on Cu/Fe and their partial oxides

Reactions of products from thermal degradation of PVC with nanoclusters of α -Fe 2 O 3 (hematite)

Contact Info

Product

Resources

About