Functional Materials

Botella, R., Cao, W., Celis, J., Fernández-Catalá, J., Greco, R., Lu, L., Pankratova, V., Temerov, F., Activating two-dimensional semiconductors for photocatalysis: a cross-dimensional strategy. Journal of Physics Condensed Matter, 36, 14, (2024)

Celis, J., Cao, W., Systematic DFT Modeling van der Waals Heterostructures from a Complete Configurational Basis Applied to γ-PC/WS2. Journal of Chemical Theory and Computation, 20, 6, 2377–2389, (2024)

Lu, L., Cao, W., Botella, R., Screener and enumerator with force-field optimization (SEFFO): Algorithm for searching adsorption sites and configurations on 2D materials. Computer Physics Communications, 308, (2024)

Talebi, P., Greco, R., Yamamoto, T., Zeynali, M., Asgharizadeh, S., Cao, W., Hierarchical nickel carbonate hydroxide nanostructures for photocatalytic hydrogen evolution from water splitting. Materials Advances, 5, 7, 2968–2973, (2024)

Temerov, F., Greco, R., Celis, J., Eslava, S., Wang, W., Yamamoto, T., Cao, W. Activating 2D MoS2 by loading 2D Cu–S nanoplatelets for improved visible light photocatalytic hydrogen evolution, drug degradation, and CO2 reduction. Results in Materials, 22, (2024)

Wang, S., Fernández-Catalá, J., Shu, Q., Huttula, M., Cao, W., Singh, H., Insights into Ni3TeO6 calcination via in situ synchrotron X-ray diffraction. Physical Chemistry Chemical Physics, 26, 46, 28913–28921, (2024)

Fernández-Catalá, J., Kistanov, A. A., Bai, Y., Singh, H., & Cao, W., Theoretical prediction and shape-controlled synthesis of two-dimensional semiconductive Ni3TeO6. Npj 2D Materials and Applications, 7, 1, (2023)

Fernández-Catalá, J., Singh, H., Wang, S., Huhtinen, H., Paturi, P., Bai, Y., Cao, W., Hydrothermal Synthesis of Ni3TeO6 and Cu3TeO6 Nanostructures for Magnetic and Photoconductivity Applications. ACS Applied Nano Materials, 6, 6, 4887–4897, (2023)

Greco, R., Baxauli-Marin, L., Temerov, F., Daboczi, M., Eslava, S., Niu, Y., Zakharov, A., Zhang, M., Li, T., Cao, W., Activation of 2D cobalt hydroxide with 0D cobalt oxide decoration for microplastics degradation and hydrogen evolution. Chemical Engineering Journal, 471, (2023)

Lu, L., Botella, R., Cao, W., Theoretical Study of Stability of Halogen-Defective Trihalide Monolayers: Cases of AlI3, AsI3, and IrBr3. Physica Status Solidi B, 260, 9, (2023)

Fernández-Catalá, J., Greco, R., Navlani-García, M., Cao, W., Berenguer-Murcia, Á., Cazorla-Amorós, D., g-C3N4-Based Direct Z-Scheme Photocatalysts for Environmental Applications. Catalysts, 12, 10, (2022)

Talebi, P., Rani, E., Niu, Y., Zakharov, A., Cao, W., Spectromicroscopic determinations of chemical environments of Ni in MoS2-Ag-Ni ternary systems. X-Ray Spectrometry, 52,1, 38–45, (2022)

Talebi, P., Kistanov A. A., Rani, E., Singh, H., Pankratov V., Pankratova V., King, G., Huttula, M., Cao, W., Unveiling the role of carbonate in nickel-based plasmonic core@shell hybrid nanostructure for photocatalytic water splitting. Applied Energy, 322, 119461, (2022)

Singh, H., Xiong, Y., Rani, E., Wang, S., Karbach, M., Zhou, T., Yao, H., Niu, Y., Zakharov, A., King, G., de Groot, F. M. F., Kömi, J., Huttula, M., Cao, W., Unveiling nano-scaled chemical inhomogeneity impacts on corrosion of Ce-modified 2507 super-duplex stainless steels. npj Materials Degradation, 6, 54, (2022)

Wang, S., Rani, E., Gyakwaa, F., Singh, H., King, G., Shu, Q., Cao, W., Huttula, M., Fabritius, T., Unveiling Non-isothermal Crystallization of CaO–Al2O3–B2O3–Na2O–Li2O–SiO2 Glass via In Situ X-ray Scattering and Raman Spectroscopy. Inorganic Chemistry, 61, 18, 7017-7025, (2022)

Kistanov, A. A., Rani, E., Singh, H., Fabritius, T., Huttula, M., Cao, W., Discerning phase-matrices for individual nitride inclusions within ultra-high-strength steel: experiment driven DFT investigation. Physical Chemistry Chemical Physics, 24, 1456-1461, (2022)

Wang, S., Kistanov, A. A., King, G., Ghosh, S., Singh, H., Pallaspuro, S., Rahemtulla, A., Somani, M., Kömi, J. Cao, W., Huttula, M., In-situ quantification and density functional theory elucidation of phase transformation in carbon steel during quenching and partitioning. Acta Materialia, 221, 117361, (2021)

Singh, H., Shu, Q., King, G., Liang, Z., Wang, Z., Cao, W., Huttula, M., Fabritius, T., Structure and viscosity of CaO–Al2O3–B2O3–BaO slags with varying mass ratio of BaO to CaO. Journal of the American Ceramic Society, 104, 9, 4505-4517, (2021)

Singh, H., Alatarvas, T, Kistanov, A. A., Aravindh, A. S., Wang, S., Zhu, L., Sarpi, B., Niu, Y., Zakharov, A., de Groot F. M. F., Huttula, M., Cao, W., Fabritius, T., Unveiling interactions of non-metallic inclusions within advanced ultra-high-strength steel: A spectro-microscopic determination and first-principles elucidation. Scripta Materialia, 197, 113791, (2021)

Kistanov, A. A., Shcherbinin S. A., Ustiuzhanina, S. V., Huttula, M., Cao, W., Nikitenko, V. R., Prezhdo, O. V., First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy Applications. Journal of Physical Chemistry Letters, 12, 13, 3436-3442, (2021)

Talebi, P., Singh, H., Rani, E., Huttula, M., Cao, W., Surface plasmon-driven photocatalytic activity of Ni@NiO/NiCO3 core–shell nanostructures. RCS Advances, 11, 2733-2743, (2021)

Kistanov, A. A., Cao, W., Huttula, M., Khadiullin, S. K., Korznikova, E. A., Smirnov, A., Wang, X., Zhuk, S., Impact of various dopant elements on the electronic structure of Cu2ZnSnS4 (CZTS) thin films: a DFT study. CrystEngComm, 22, 35, 5786-5791, (2020)

Kistanov, A. A., Korznikova, E. A., Huttula, M., Cao, W., The interaction of two-dimensional α-and β-phosphorus carbide with environmental molecules: A DFT study. Physical Chemistry Chemical Physics, 22, 11307-11313, (2020)