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11

The Effect of Green Banking Practices on Banks’ Sustainability Performance and Green Brand Image: An Empirical Study of an Emerging Economy, Scopus (Q2)

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12

An empirical study of visitors' motivations and actual behavior in dark tourism sites using structural equation modeling: Bangladesh perspective, WOS

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13

Self-efficacy and career intention: Uncovering the underlying processes, Scopus (Q1), WOS, PloS One

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14

Unlocking the power of AI in education: students’ intentions and AI tool use driving learning success in an emerging economy, Scopus (Q2), WOS, Emerald Publisher

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15

Adoption of central bank digital currency: an empirical investigation of trialability efficacy on Digital Yuan, Scopus (Q2), WOS, Emerald, Chengdu University

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16

Eco‐Friendly Supply Chains: Unveiling the Keys to Sustainable Success in the Textile Industry of an Emerging Economy, Scopus (Q1), WOS, Wiley Publisher

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17

LEVERAGING GREEN HRM FOR ENVIRONMENTAL SUSTAINABILITY: THE MEDIATING ROLE OF EMPLOYEE ENGAGEMENT IN HOSPITALITY, Scopus (Q3), WOS, University of Rijeka

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18

Journal: Journal of Material Research,  Publisher: CAMBRIDGE UNIVERSITY PRESS, Ranking:Q2

IF = 2.9 

Abstract: In this study, the density functional theory (DFT) and Monte Carlo (MC) simulations were conducted to determine the equilibrium conformation of Pt2Ru3 nanoparticles with diameters 1.0–3.5 nm at finite temperature. DFT calculations were carried out to estimate the binding energy using slab configurations and energy could be correlated with some structural descriptors and multilinear regression equations to calculate the binding energy from descriptors related to the number of a specific bond to neighboring atoms. MC simulations were carried out to obtain the equilibrium conformation of atoms in Pt2Ru3 at 150–363 K. MC simulations’ result shows that atoms of the same element tend to segregate each other, and Pt/Ru ratio on the surface increases with increasing particle size; also, most of the Pt are located on the surface whereas most of the Ru are located on the subsurface or at the core sites. It is qualitatively exhibited that the Pt/Ru ratio on the surface decreases with increasing temperature.
19

Journal: Chemical Physics, Publisher: Elsevier,   Ranking: Q2, IF=3.9 

Abstract: Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

 
20

Journal: Journal of Membrane Science,  Publisher:Elsevier, Ranking: Q1, IF = 9.0

Abstract: 

We present classical molecular dynamics (MD) and first principles molecular dynamics (FPMD) studies to investigate the transport mechanisms of hydroxide ions through poly(arylene ether sulfone ketone)s containing quaternized ammonio-substituted fluorenyl groups (QPE) as anion exchange polymers used in applications such as alkaline fuel cells. The effect of the number of repeating units in QPE on the ion conductivity of hydroxide ions was investigated by classical MD. Calculated ion conductivities are almost the same regardless of the number of repeating units in QPE and are consistent with the experimental values. The microscopic structures of water distribution in hydrated QPE were also investigated. Analysis of radial distribution functions (RDFs) of atoms calculated by classical MD implies the possibility of two different interacting conformations of hydroxide ions and ammonium groups in hydrated QPE. Distinct peaks in the RDF of O(hydroxide ion)–N(QPE) means that diffusion of hydroxide ions in hydrated QPE is mainly governed by surface diffusion, i.e., hopping between the ammonium groups of QPE, when the vehicle transport occurs. Transport of hydroxide ions based on the Grotthuss mechanism was also investigated by FPMD. The results show that hydroxide ion transport occurs with the formation of H3O2− through the hydrogen network of the water molecules. The formed H3O2− cleaves into H2O and OH−, resulting in proton exchange between a water molecule and a hydroxide ion, which is similar to the proton transfer mechanism observed in proton exchange membranes.