CeO2−δ as Electron Donor in Co0.07Ce0.93O2−δ Solid Solution Boosts Alkaline Water Splitting by Gege Su, Yichao Hou, Jie Yin, Jiayi Yang, Zhenglong Li, Xin Du, Xin Zhang, Pinxian Xi, Chun‐Hua Yan

“…The in situ Raman spectra show a stable F2g peak at ≈452 cm−1 of Co0.07Ce0.93O2−δ, while the F2g peak in CeO2−δ almost disappeared during HER progress, demonstrating the charge distribution of *H adsorbed on Co0.07Ce0.93O2−δ is more stable than *H adsorbed on CeO2−δ. Density functional theory calculations reveal that Co0.07Ce0.93O2−δ solid solution increases protonation capacity and favors for formation of *H in alkaline media. …”
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Strong-weak dual interface engineered electrocatalyst for large current density hydrogen evolution reaction by Shaorou Ke, Ruiyu Mi, Xin Min, Xinyu Zhu, Congyi Wu, Xin Li, Bozhi Yang, Xiaowen Wu, Yangai Liu, Zhaohui Huang, Minghao Fang

“…Experiments and density functional theory calculations reveal that the strong Pt-anatase TiO2 interface enhances hydrogen adsorption. …”
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Eu-Substituents-Induced Modifications in the Thermoelectric Properties of the Zintl Phase Ba_1-<i>x</i>Eu<i>_x</i>Zn₂Sb₂ System by Daewon Shim, Junsu Lee, Aziz Ahmed, Ji Hee Pi, Myung-Ho Choi, Kang Min Ok, Kyu Hyoung Lee, Tae-Soo You

“…A series of density functional theory calculations were performed using a hypothetical model with the idealized compositions of Ba_0.75Eu_0.25Zn₂Sb₂, and the results were compared with the ternary parental compound BaZn₂Sb₂ to understand the influence of Eu substituents in the Ba_1-<i>x</i>Eu<i>_x</i>Zn₂Sb₂ system. …”
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DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for a... by Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tadesse Lemma Wakjira, Dereje Gelanu, Tesfaye Feyise, Jebel Haji Mahamud, Abdulkerim Abdela, Kebede Shankute Gizew

“…This work investigated the impact of these factors via computational techniques, including semiempirical methods (MP6), Hartree–Fock (HF) calculations with the 6-311＋＋G (d, p) basis set, and density functional theory (DFT) with various basis sets, such as STO-3G*, SDD, 3-21＋G*, Aug-CC-pVDZ, 6-31＋＋G (d, p), LANL2DZ, 6-31＋＋G’ (d, p), and 6-311＋＋G (d, p). …”
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Synergistically S/N self-doped biochar as a green bifunctional cathode catalyst in electrochemical degradation of organic pollutant by Xuechun Wang, Huizhong Wu, Jiana Jing, Ge Song, Xuyang Zhang, Minghua Zhou, Raf Dewil

“…Under the optimum temperature of 800 °C, the WLGC exhibited a H2O2 selectivity of 94.2% and tetracycline removal of 99.3% within 60 min. Density functional theory calculations and in-situ Fourier transformed infrared spectroscopy verified that graphitic N was the critical site for H2O2 generation. …”
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Pyrolysis conversion of crown-ether-based covalent networks to kagome metal-organic frameworks on Au(111) and Ag(111) by Yifan Liang, Jianing Wang, Ruoting Yin, Zhengya Wang, Xiaoqing Wang, Jie Meng, Shijing Tan, Chuanxu Ma, Qunxiang Li, Bing Wang

“…Utilizing scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) combined with density functional theory (DFT) calculations, we elucidate the adsorption behavior and the characteristic macrocyclic configuration of the crown ether on Au(111). …”
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Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling by Nour E. A. Abdel-Sattar, Abeer M. El-Naggar, M. S. A. Abdel-Mottaleb

“…Molecular electronic structures have been modeled within density function theory (DFT) framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. …”
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Electronic Structure and Room Temperature of 2D Dilute Magnetic Semiconductors in Bilayer MoS2-Doped Mn by Sintayehu Mekonnen Hailemariam

“…The electronic structure and magnetic properties of manganese- (Mn-) doped bilayer (BL) molybdenum disulfide (MoS2) are studied using the density function theory (DFT) plus on-site Hubbard potential correction (U). …”
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Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals by Pei-Hsing Huang, Chi-Ming Lu

“…A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. …”
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Synergetic Phase Modulation and N‐Doping of MoS2 for Highly Sensitive Flexible NO2 Sensors by Jiyun Kim, Mengyao Li, Chun‐Ho Lin, Long Hu, Tao Wan, Ayad Saeed, Peiyuan Guan, Zijian Feng, Tushar Kumeria, Jianbo Tang, Dawei Su, Tom Wu, Dewei Chu

“…Comprehensive experimental investigations reveal mechanisms underlying this record sensitivity, that is, the use of N‐doped 2H MoS2 sensors not only significantly suppresses dark current but also effectively enhances electron transfer to NO2 molecules. Moreover, density function theory calculations underpin the experimental results, confirming that N2H4 molecules from the precursor solution not only promote phase transition but also enable N‐doping during post‐treatments, thus boosting sensing capability. …”
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Microbial Surface Confined Growth Strategy for the Synthesis of Highly Loaded NiCoP Nanoparticles with Hollow Derived Carbon Shells for Sodium Ion Capture by Jianhua Yuan, Tianxiao Sun, Jinfeng Chen, Runhong Zhou, Jianglin Cao, Fei Yu, Liqing Li, Xiumin Zhong, Jie Ma

“…Scanning transmission X‐ray microscopy (STXM) analysis confirmed the reversible conversion reaction mechanism and the robust structure of NiCoP@NPC before and after the reaction; Density function theory (DFT) and electrochemical quartz crystal microbalance (EQCM‐D) further confirmed that the structural design of NiCoP@NPC promoted electron transport, Na+ adsorption as well as improved cycling stability. …”
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