Article
Chemistry, Physical
Yang Hu, Kai Wang, Michael Mueller, Egbert Wessel, Robert Spatschek
Summary: We have developed a theoretical model to accurately predict the sublimation vapor pressure of pure substances. By using a simple monoatomic molecule approximation, we have reduced the complexity of the vapor pressure expression for polyatomic gaseous molecules, achieving high accuracy with deviations below 10%. Our physical model is based on ab initio calculations, statistical mechanics, and thermodynamics, and has been successfully applied to various substances. We have also explored the partial pressures caused by gas phase reactions, demonstrating good agreement with experimental results.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Giang Truong Nguyen, Liviu Ungur
Summary: This article presents a theoretical investigation of a series of N23- -radical-bridged diterbium complexes. The study reveals that while promoting strong exchange coupling between the terbium ions, the N23- -radical induces a crystal field that interferes destructively with that of the outer ligands, thereby reducing the overall SMM behavior. Based on the theoretical results, it is concluded that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Chemistry, Physical
Pablo Roseiro, Nadia Ben Amor, Vincent Robert
Summary: The spin states of a Co(II) oxoverdazyl compound are investigated in this study. The results show a mixture of low-spin and high-spin states, which is influenced by the structure of the coordination sphere. This finding has significant implications for molecular magnetism.
Article
Thermodynamics
Jing-Wen Liu, Yang Xiao, Zhen-Ping Wang, Qing-Wei Li
Summary: Coal fire combustion is a complex process and detecting hidden coal fires has always been a challenge. An advanced quantum detection method can accurately identify such fires. Before using this method, researchers need to understand the heat transport properties in coal better.
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
(2023)
Article
Chemistry, Multidisciplinary
Oskar Cheong, Thomas Bornhake, Xinwei Zhu, Michael H. Eikerling
Summary: A computational study was conducted to investigate the impact of solvation on the reduction reaction of CO2 to formic acid and carbon monoxide on Pb(100) and Ag(100) surfaces. The results provide insights into how solvation affects the adsorption energies of reaction intermediates. By applying an explicit solvation scheme using a combined DFT/microkinetic modeling approach, the study reveals the selectivity for CO formation on Ag and HCOOH formation on Pb, resolving the discrepancy between theoretical calculations and experimental observations. The detailed analysis of adsorption energies highlights the significance of the total number of hydrogen bonds formed by HCOO in determining the adsorption strength of intermediates and the electrocatalytic activity. The findings underscore the importance of explicit solvation for understanding adsorption and electrochemical reaction phenomena on metal surfaces.
Review
Chemistry, Multidisciplinary
Zirui Yan, Yaofang Zhang, Weimin Kang, Nanping Deng, Yingwen Pan, Wei Sun, Jian Ni, Xiaoying Kang
Summary: Gas sensors are vital in industry and daily life, and different types of sensors are developed for various situations. Titanium dioxide, with its outstanding properties and wide applications in fields such as dyes and photocatalysis, plays a significant role. Researchers are using modern computers to simulate and study sensors, opening up new possibilities for research. The combination of simulation and calculation helps to understand reaction mechanisms, improve gas sensor material design, and respond to different gas environments. This paper reviews the experimental and computational aspects of TiO2 and describes future research directions.
Article
Chemistry, Physical
Bikram Kumar Das, Dipayan Sen, K. K. Chattopadhyay
Summary: In this study, a systematic investigation was conducted to probe the oxygen reduction reaction mechanism on nitrogen-doped graphynes and graphdiyne in alkaline medium using extensive first principles protocols. It was found that N-doped alpha graphyne and 6,6,12 graphyne emerged as the best electrocatalysts with the lowest overpotentials. The rate-limiting steps depended on the first protonation site and were related to the desorption of the OH radical from the sp hybridized C atom site linked to N.
Article
Chemistry, Applied
Thibault Pariat, Pauline M. Verite, Denis Jacquemin, Julien Massue, Gilles Ulrich
Summary: A dual-emissive fluorophore, HBBODipic, with an Excited-State Intramolecular Proton Transfer (ESIPT) process has been described. It has been used for generating panchromatic white-emission and ratiometric detection of substrates.
Article
Chemistry, Analytical
Alexander Meshoulam, Alon Amrani, Avital Shurki
Summary: Thermochemical sulfate reduction (TSR) is a crucial organic-inorganic reaction in petroleum reservoirs with significant effects on production and processing risks. The initiation stage of TSR, which lacks sufficient understanding of the involved mechanisms, is essential for developing accurate kinetic models to predict the reaction. This study used hydrous pyrolysis experiments to simulate the early TSR stage and investigated the sulfur isotopic fractionations of sulfate, H2S, and organic sulfur compounds (OSC). Experimental results suggested the involvement of radical mechanisms in the formation of OSC. Additionally, computational results indicated that non-radical mechanisms were likely responsible for the reduction of sulfate, despite their higher activation energies compared to radical mechanisms. However, the significantly lower amount of alkenes in natural conditions may favor the competition of radical mechanisms during the initiation stage of TSR.
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
(2023)
Article
Physics, Applied
Shukai Yao, Babak Anasori, Alejandro Strachan
Summary: 2D rare-earth metal carbides (MXenes) with novel electronic and magnetic properties and potential as scalable 2D magnets were investigated. The effect of the U parameter on the stability and magnetism of different termination sites was studied. It was found that Mo2NdC2O2 and Mo2NdC2(OH)(2) exhibited magnetic properties regardless of termination and Hubbard U value.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Physics, Multidisciplinary
Perveen Akhtar, Muhammad Junaid Iqbal Khan
Summary: Doping of titanium (Ti) into molybdenum disulfide (MoS2) shows great potential in tuning electronic properties for high energy visible optoelectronic applications. Moreover, the increase in dielectric constant and refractive index extends the uses of the material in photonics, photodetectors, optics, and photosensing applications.
Article
Chemistry, Multidisciplinary
Xue Dong, Yu-qian Liu, Xin-bo Liu, Sudip Pan, Zhong-hua Cui, Gabriel Merino
Summary: A new class of beryllium-boron clusters called beryllo-borospherenes are theoretically described in this paper. The addition of beryllium to the B-12 motif leads to significant structural modifications. Beryllium atoms form strong bonds with boron clusters through strong electrostatic and covalent interactions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
Fengping Luo, Qingyuan Liu, Jia Huang, Hao Xiao, Zhiying Gao, Wei Ge, Fei Gao, Yugang Wang, Chenxu Wang
Summary: In this study, the effects of lattice strain on hydrogen diffusion, trapping, and escape in body-centered cubic iron were investigated computationally using ab-initio calculations and statistical mechanics. The results showed that the anisotropy of strain effect on hydrogen diffusion in body-centered cubic iron is opposite to that in face-centered cubic systems, altering the diffusion coefficient. Hydrostatic tensile strain weakens hydrogen trapping, while hydrostatic compressive strain inhibits hydrogen escape. The strong anisotropy of strain effect on hydrogen escape leads to low-barrier escape channels for hydrogen under the given anisotropic strain, facilitating its escape.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
