Article
Chemistry, Physical
Abdulrahman Allangawi, Mazhar Amjad Gilani, Khurshid Ayub, Tariq Mahmood
Summary: Doping of late first-row transition metals on B12P12 and Al12P12 nano-cages as single atom catalysts (SACs) was studied using density functional theory (DFT) calculations. All transition metals were chemisorbed on the support, with interaction energies ranging from -0.65 to -3.85 eV. The designed Ni@Al12P12, Ni@B12P12, and Co@B12P12 SACs showed great potential as noble metal-free, sufficiently stable, and highly efficient electrocatalysts for hydrogen evolution reaction.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Physical
Cagil Kaderoglu, Amir Nasser Shamkhali, Fatemeh Safdari, Marjan Abedi, Sinasi Elliatioglu
Summary: Plasmonic properties of transition metal atoms on graphene surfaces were studied, showing blue shifts of in-plane plasmon peaks after CO adsorption and different characteristics between metal adatom and CO adsorption.
APPLIED SURFACE SCIENCE
(2021)
Review
Nanoscience & Nanotechnology
Eesha Khare, Niels Holten-Andersen, Markus J. Buehler
Summary: Transition-metal coordination complexes are being used to engineer the mechanical properties of advanced structural materials, offering dynamic, tunable, and reversible properties. Their application in bioinspired materials design presents opportunities for novel materials with tunable mechanical properties.
NATURE REVIEWS MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Fengguo Fan, Jie Ren, Yan He, Xihao Chen
Summary: A new complex was designed in this study by decorating alkaline earth metal Mg ions on a new planar B2N monolayer, which improved the hydrogen storage performance. The study found that charge transfer and polarization effect were critical for the enhancement. The configurations of Mg-decorated B2N with multiple adsorbed H2 molecules were determined, and the highest gravimetric capacity reached 8.16 wt%, surpassing the target value set by the U.S. Department of Energy. The computational result suggests a promising prospect for alkali metal functionalized superlight planar B2N materials in reversible clean energy storage.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Yiwei Zhao, Yan Li, Shuixiang He, Fei Ma
Summary: This study investigates the effects of charge injection and strain engineering on the phase transition in MoTe2-based devices through first-principles calculations. The results show that both methods can significantly lower the transition barrier and shorten the transition time, demonstrating potential for practical applications in modulating the phase transition in MoTe2-based devices.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Inorganic & Nuclear
Ahmed A. Irzoqi, Faisal A. Salman, Yuosra K. Alasadi, Mustafa A. Alheety
Summary: Three novel palladium(II) mixed-ligand complexes were synthesized and fully characterized in this study, showing different coordination modes of the ligand HL. The complexes were characterized using various techniques, with complex 3 further characterized by single-crystal X-ray diffraction.
INORGANIC CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Yi Wang, Guang Wang, Mengya Huang, Zijiang Luo, Jihong Wang, Zhao Ding, Xiang Guo, Xuefei Liu
Summary: This study investigates the electrocatalytic properties of 2D MoSi2N4 and finds that Co@V-Si-MoSiN has the lowest overpotential in the oxygen evolution reaction. This discovery expands the applicability of 2D TM@V-Si-MoSiN in the field of catalysis.
Article
Chemistry, Physical
Megha, Prasenjit Sen
Summary: The feasibility of activating the basal planes of MnPSe3 for hydrogen evolution reaction (HER) by internal regulation of substitutional doping is studied. The activity of the planes is significantly improved by certain dopants, as indicated by the calculated change in H adsorption free energy ΔGH* values. The formation energy of each material is calculated to check the energetic favorability of such substitutional doping, and the activity enhancement at different dopant concentrations is also tested. Three elements, Sc, Y, and Mo, out of a total of 19, are found to activate the basal planes with ΔGH* values of 0.24, 0.18, and 0.23 eV, respectively, suggesting the potential for increasing the efficiency of MnPSe3 as an HER catalyst. An interesting correlation between the electronic densities of states and the calculated ΔGH* values is also observed.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Andryj M. Borys, Lorraine A. Malaspina, Simon Grabowsky, Eva Hevia
Summary: Through the study of the family of organonickelate complexes, we have discovered a rare class of low-valent transition metal complexes with repulsive Ni-Li interactions, forming tri-coordinated structures. Additionally, London dispersion forces play a crucial role in the stabilization and isolation of these complexes.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Materials Science, Multidisciplinary
M. Arslan Shehzad, Paul Masih Das, Alexander C. Tyner, Matthew Cheng, Yea-Shine Lee, P. Goswami, Roberto Dos Reis, Xinqi Chen, Vinayak P. Dravid
Summary: Layered and planar molybdenum carbide structures were synthesized using a diffusion-mediated growth method. The difference in catalyst thickness at the edge and center led to enhanced molybdenum diffusion, which played a crucial role in determining the structure of the carbide. This study contributes to a broader understanding of metal diffusion in the growth of MXenes.
Article
Chemistry, Physical
Debora C. M. Rodrigues, Rodrigo G. Amorim, A. Latge, Pedro Venezuela
Summary: The concern for air quality and safety has led to the need for new gas sensors. Graphyne, which has similar electronic and mechanical properties as graphene, allows for single-atom dispersion into acetylenic pores. This study investigates the detection ability of transition metal-doped graphyne towards different gas molecules and suggests that TM functionalization of graphynes is a promising strategy for engineering the sensitivity and selectivity of gas nanosensors.
Article
Chemistry, Physical
Conor Waldt, Hansel Montalvo-Castro, Abdulrahman Almithn, Alvaro Loaiza-Orduz, Craig Plaisance, David Hibbitts
Summary: C-O hydrogenolysis can be selectively activated by transition metal phosphides, such as Ni2P and Ni12P5, which show higher selectivities toward hindered C-O bonds compared to pure Ni catalysts. In this study, DFT calculations were used to investigate other transition metal phosphides' selectivity towards hindered C-O activation. Results showed a nearly ubiquitous shift in selectivity towards hindered C-O activation for all the phosphides compared to their pure metal counterparts, with Ni2P and Pd2P predicted to exhibit high selectivity towards 3C-O activation. The selectivity shifts can be attributed to the electronegativity of the metal and charge transfer between P and nearby metal atoms.
JOURNAL OF CATALYSIS
(2023)
Article
Chemistry, Physical
Ahmed H. Biby, Basant A. Ali, Nageh K. Allam
Summary: This study investigates the quantum capacitance of the three main phases of MoS2 and reveals that the number of MoS2 layers greatly affects the material's CQ. The absence of Van der Waals interactions overestimates the bandgap and CQ, emphasizing the importance of VdW correction in CQ calculations. Intercalation of alkali metal cations impacts the CQ of MoS2 phases, with K+ and Na+ intercalations showing the greatest effect on enhancing capacitance.
MATERIALS TODAY ENERGY
(2021)
Article
Chemistry, Multidisciplinary
Zhiping Lin, BeiBei Xiao, Zongpeng Wang, Weiying Tao, Shijie Shen, Liangai Huang, Jitang Zhang, Fanqi Meng, Qinghua Zhang, Lin Gu, Wenwu Zhong
Summary: Traditional 2D materials such as Mo and W only show activity at the edge position for hydrogen evolution reaction, while PdSe2, with reduced spatial polyhedron coordination to planar polygon coordination, has both Pd and Se atoms as active sites with improved activity for HER.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Chemistry, Physical
David Vazquez-Parga, Anabel Jurado, Alberto Roldan, Francesc Vines
Summary: The adsorption and dissociation behaviors of carbon monoxide (CO) on 81 different transition metal surfaces were studied using density functional theory calculations. The study found that late-stage face-centered cubic transition metals weakly adsorb CO perpendicularly, while early-stage body-centered cubic transition metals have strong adsorption capacity. The d-band center was identified as the most effective descriptor for predicting the adsorption and co-adsorption behavior of CO, as well as activation energies.
APPLIED SURFACE SCIENCE
(2023)
