Theoretical study of the adsorption of benzene on coinage metals

Scholarly Works

• Gao, J.; Guan, X.; Jia, B.; Zhang, H.; Zhao, J.; Hao, J.; Lu, P. Effect of single atom defect on the multifunctional HER, OER, and ORR electrocatalytic properties of Ga2XY structures: First principles study. International Journal of Hydrogen Energy 2024, 88, 178–189. doi:10.1016/j.ijhydene.2024.09.177
• Clark, V. H. J.; Benoit, D. M.; Van de Sande, M.; Walsh, C. Hybrid approach predicts a lower binding energy for benzene on water ice. Monthly Notices of the Royal Astronomical Society 2024, 532, 3499–3508. doi:10.1093/mnras/stae1605
• Yao, Y.; Wu, B.; Liu, Z.; Ouyang, W. Semianisotropic Interfacial Potential for Interfaces between Metal and 2D Carbon Allotrope. The Journal of Physical Chemistry C 2024, 128, 6836–6851. doi:10.1021/acs.jpcc.3c08454
• Kragt, N.; Tavana, J.; Al-Gharrawi, M.; Wheeler, M. C.; Hibbitts, D.; Schwartz, T. J. Kinetics and reaction mechanism of Pd-Catalyzed chlorobenzene hydrogenolysis. Journal of Catalysis 2024, 432, 115435. doi:10.1016/j.jcat.2024.115435
• Henkel, P.; Pohl, K. L. H.; Mollenhauer, D. Influence of the Coinage Metal(111) Surface on the Orientation of the σ Hole and the Halogen Bonding Strength of Bromo/Iodobenzene. The Journal of Physical Chemistry C 2024, 128, 5848–5859. doi:10.1021/acs.jpcc.3c07555
• Moussadeq, S.; Jabrane, M.; Benbella, A.; Matrane, I.; Badawi, M.; Lebègue, S.; Kara, A.; Mazroui, M. Insight into the effect of alloying on the adsorption of benzene on Ag(100) surface: DFT calculations. Surface Science 2023, 734, 122321. doi:10.1016/j.susc.2023.122321
• Yano, M.; Yasuda, S.; Fukutani, K.; Asaoka, H. Long and oriented graphene nanoribbon synthesis from well-ordered 10,10'-dibromo-9,9'-bianthracene monolayer on crystalline Au surfaces. RSC advances 2023, 13, 14089–14096. doi:10.1039/d2ra07570a
• Ozer, M. S.; Eroglu, Z.; Yalin, A. S.; Kılıç, M.; Rothlisberger, U.; Metin, Ö. Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox CH bond functionalization. Applied Catalysis B: Environmental 2022, 304, 120957. doi:10.1016/j.apcatb.2021.120957
• Cao, Z.; Miao, Y.; Qiu, S.; Zhang, G.-P.; Ren, J.; Wang, C.-K.; Hu, G.-C.; Zhao, L. Site-dependent spin-polarized tunneling via hybrid interface states on molecule/ferromagnet surface. Physica E: Low-dimensional Systems and Nanostructures 2022, 138, 115071. doi:10.1016/j.physe.2021.115071
• Hassani, A. A. E.; Adnani, Z. E.; Benjelloun, A. T.; Sfaira, M.; Mcharfi, M.; Benzakour, M.; Zarrouk, A. Reactivity and Fe-complexation investigation by computational simulation studies on phenyltetrazole derivatives as mild steel corrosion inhibitors in aqueous acidic medium. Journal of Molecular Liquids 2022, 349, 118169. doi:10.1016/j.molliq.2021.118169
• Clark, V. H. J.; Benoit, D. M. The vibrational properties of benzene on an ordered water ice surface. Monthly Notices of the Royal Astronomical Society 2021, 508, 3239–3250. doi:10.1093/mnras/stab2670
• Hao, D.; Tang, X.; Wang, W.; An, Y.; Wang, Y.; Shan, X.; Lu, X. Adsorption and rotational barrier for a single azobenzene molecule on Au(111) surface. Chinese Physics B 2021, 30, 096805. doi:10.1088/1674-1056/ac11d9
• Wu, D.; Truhlar, D. G. How Accurate Are Approximate Density Functionals for Noncovalent Interaction of Very Large Molecular Systems. Journal of chemical theory and computation 2021, 17, 3967–3973. doi:10.1021/acs.jctc.1c00162
• Quintans, C.; Andrienko, D.; Domke, K. F.; Aravena, D.; Koo, S.; Díez-Pérez, I.; Aragonès, A. C. Tuning Single-Molecule Conductance by Controlled Electric Field-Induced trans-to-cis Isomerisation. Applied Sciences 2021, 11, 3317. doi:10.3390/app11083317
• Adhikari, S.; Nepal, N. K.; Tang, H.; Ruzsinszky, A. Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba-Kohn theory-based model. The Journal of chemical physics 2021, 154, 124705. doi:10.1063/5.0042719
• Hughes, T. J.; Shaw, R. A.; Russo, S. P. Computational Investigations of Dispersion Interactions between Small Molecules and Graphene-like Flakes. The journal of physical chemistry. A 2020, 124, 9552–9561. doi:10.1021/acs.jpca.0c06595
• Zöllner, M. S.; Saghatchi, A.; Mujica, V.; Herrmann, C. Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity. Journal of chemical theory and computation 2020, 16, 7357–7371. doi:10.1021/acs.jctc.0c00621
• Hörmann, L.; Jeindl, A.; Hofmann, O. T. Reproducibility of potential energy surfaces of organic/metal interfaces on the example of PTCDA on Ag(111). The Journal of chemical physics 2020, 153, 104701. doi:10.1063/5.0020736
• Chakraborty, D.; Berland, K.; Thonhauser, T. Next-Generation Nonlocal van der Waals Density Functional. Journal of chemical theory and computation 2020, 16, 5893–5911. doi:10.1021/acs.jctc.0c00471
• Mahdavi-Shakib, A.; Sempel, J.; Babb, L.; Oza, A.; Hoffman, M.; Whittaker, T. N.; Chandler, B. D.; Austin, R. N. Combining Benzyl Alcohol Oxidation Saturation Kinetics and Hammett Studies as Mechanistic Tools for Examining Supported Metal Catalysts. ACS Catalysis 2020, 10, 10207–10215. doi:10.1021/acscatal.0c02212

Explore citations to this article at