Hydrogen deuterium exchange mass spectrometry data for paper titled "Electron cryo-microscopy structure of Ebola nucleoprotein reveals a mechanism for nucleocapsid-like assembly" CELL-D-17-02921

Hydrogen deuterium exchange mass spectrometry data for paper title "Electron cryo-microscopy structure of Ebola nucleoprotein reveals a mechanism for nucleocapsid-like assembly" CELL-D-17-0292

sj-pdf-1-jag-10.1177_07334648211042370 – Supplemental material for Bidirectional Association Between Depression and Hearing Loss: Evidence From the China Health and Retirement Longitudinal Study

Supplemental material, sj-pdf-1-jag-10.1177_07334648211042370 for Bidirectional Association Between Depression and Hearing Loss: Evidence From the China Health and Retirement Longitudinal Study by Chao Wu in Journal of Applied Gerontology</p

Equilibrium Distribution of Dissolved Carbon in PdC_<i>x</i>: Density Functional Theory and Canonical Monte Carlo Simulations

Subsurface carbon in Pd-based catalysts plays a key role in the selectivity of hydrogenation reactions. The existing model for subsurface carbon distribution (uniform Pd6C) in Pd inadequately interprets the structure of all as-prepared PdCx catalysts. Additionally, compared with neighboring element boron and nitrogen forming PdA0.5 (A = B or N) alloys, the carbon concentration in Pd is fairly low (usually PdC0.13). Utilizing density functional theory calculations combined with Canonical Monte Carlo (CMC) simulations, our present work investigates the carbon diffusion into Pd(111) and Pd(100) and equilibrium distribution of carbon with various concentrations in Pd(111). A zigzag trajectory of C atom diffusion into Pd(111) and a spiral trajectory of C atom diffusion into Pd(100) from the most stable adsorption site of the surface are verified. Then, CMC simulations suggest a nonuniform distribution of dissolved C atoms in the Pd(111) slab and provide the equilibrium distribution configurations of dissolved C atoms at different ratios of C/Pd (0.04, 0.13, and 0.18) and the maximum of C atom coverage (0.33 ML) in odd number sublayers (Suby, y = 1, 3, 5...). Finally, low carbon concentration and distribution patterns of dissolved C atoms in Pd(111) are ascribed to strong in-plane first nearest neighboring (1NN) C–C repulsion and isotropic character of repulsion in Pd(111). Our results have provided a clear microscopic description for carbon in Pd-based catalysts and been instructive for understanding the role of C in hydrogenation reactions

Equilibrium Distribution of Dissolved Carbon in PdC_<i>x</i>: Density Functional Theory and Canonical Monte Carlo Simulations

Subsurface carbon in Pd-based catalysts plays a key role in the selectivity of hydrogenation reactions. The existing model for subsurface carbon distribution (uniform Pd6C) in Pd inadequately interprets the structure of all as-prepared PdCx catalysts. Additionally, compared with neighboring element boron and nitrogen forming PdA0.5 (A = B or N) alloys, the carbon concentration in Pd is fairly low (usually PdC0.13). Utilizing density functional theory calculations combined with Canonical Monte Carlo (CMC) simulations, our present work investigates the carbon diffusion into Pd(111) and Pd(100) and equilibrium distribution of carbon with various concentrations in Pd(111). A zigzag trajectory of C atom diffusion into Pd(111) and a spiral trajectory of C atom diffusion into Pd(100) from the most stable adsorption site of the surface are verified. Then, CMC simulations suggest a nonuniform distribution of dissolved C atoms in the Pd(111) slab and provide the equilibrium distribution configurations of dissolved C atoms at different ratios of C/Pd (0.04, 0.13, and 0.18) and the maximum of C atom coverage (0.33 ML) in odd number sublayers (Suby, y = 1, 3, 5...). Finally, low carbon concentration and distribution patterns of dissolved C atoms in Pd(111) are ascribed to strong in-plane first nearest neighboring (1NN) C–C repulsion and isotropic character of repulsion in Pd(111). Our results have provided a clear microscopic description for carbon in Pd-based catalysts and been instructive for understanding the role of C in hydrogenation reactions

Single Transition Metal Atoms Anchored on Defective MoS₂ Monolayers for the Electrocatalytic Reduction of Nitric Oxide into Ammonia and Hydroxylamine

Ammonia (NH3) and hydroxylamine (NH2OH) are important feedstocks in the chemical industry. Electrocatalytic reduction of nitric oxide (eNORR) to these chemical feedstocks is desirable for green energy conversion and waste utilization. In this work, by means of density functional theory (DFT) calculations, the eNORR activity of defective single-layer MoS2 catalysts decorated with transition metal atoms (TM@MoS2) is systematically studied. Sulfur defects innately generated during the preparation of MoS2 monolayers are natural hosting sites for TM atoms. Out of the 27 considered TM@MoS2 (3d to 5d period) catalysts, 19 are thermodynamically stable and experimentally feasible. Among these 19 candidates, 13 exhibit a high eNORR activity toward NH3, while six prefer the production of NH2OH. Then, their abilities to inhibit hydrogen evolution reaction (HER) and byproducts (N2O/N2) are evaluated. Eventually, five TM@MoS2 catalysts (TM = Ni, V, Cr, Nb, Ti) are found to be promising for affording NH3 with very low limiting potentials (UL = −0.18 to 0 V). Two TM@MoS2 catalysts (TM = Ag and Pt) are screened out for generating NH2OH, with UL of 0 V. The adsorption of NO is a good descriptor for eNORR’s activity and product selectivity. Thus, the TM@MoS2 catalysts may open a new avenue for electrochemical NH3/NH2OH synthesis and NO removal

Dissipation wavenumber and regularity for electron magnetohydrodynamics

We consider the electron magnetohydrodynamics (MHD) with static background ion flow. A special situation of B(x,y,t) = ∇× (a~e z) + b~e z with scalar-valued functions a(x,y,t) and b(x,y,t) was studied numerically in the physics paper [7]. The authors concluded from numerical simulations that there is no evidence of dissipation cutoff for the electron MHD. In this paper we show the existence of determining wavenumber for the electron MHD, and establish a regularity condition only on the low modes of the solution. Our results suggest that the conclusion of the physics paper on the dissipation cutoff for the electron MHD is debatable.</p

Non-unique stationary solutions of even active scalar equations

No description supplie

Equilibrium Distribution of Dissolved Carbon in PdC_<i>x</i>: Density Functional Theory and Canonical Monte Carlo Simulations

Subsurface carbon in Pd-based catalysts plays a key role in the selectivity of hydrogenation reactions. The existing model for subsurface carbon distribution (uniform Pd6C) in Pd inadequately interprets the structure of all as-prepared PdCx catalysts. Additionally, compared with neighboring element boron and nitrogen forming PdA0.5 (A = B or N) alloys, the carbon concentration in Pd is fairly low (usually PdC0.13). Utilizing density functional theory calculations combined with Canonical Monte Carlo (CMC) simulations, our present work investigates the carbon diffusion into Pd(111) and Pd(100) and equilibrium distribution of carbon with various concentrations in Pd(111). A zigzag trajectory of C atom diffusion into Pd(111) and a spiral trajectory of C atom diffusion into Pd(100) from the most stable adsorption site of the surface are verified. Then, CMC simulations suggest a nonuniform distribution of dissolved C atoms in the Pd(111) slab and provide the equilibrium distribution configurations of dissolved C atoms at different ratios of C/Pd (0.04, 0.13, and 0.18) and the maximum of C atom coverage (0.33 ML) in odd number sublayers (Suby, y = 1, 3, 5...). Finally, low carbon concentration and distribution patterns of dissolved C atoms in Pd(111) are ascribed to strong in-plane first nearest neighboring (1NN) C–C repulsion and isotropic character of repulsion in Pd(111). Our results have provided a clear microscopic description for carbon in Pd-based catalysts and been instructive for understanding the role of C in hydrogenation reactions