· 논문명 : Exploring the Impact of Electrocatalysis on Transition Metal Selenides (TMSe, TM=Ti, V, Cr & Mn) 

               with DFT Study

· 저   자 : Jayasmita Jana, Tata Sanjay Kanna Sharma, Somnath Chowdhury, Mohamed A. Ghanem, Beena Mol Babu,

                Kuo-Yuan Hwa, Sung Gu Kang, Jin Suk Chung , Won Mook Choi*, Seung Hyun Hur*

· 게재지 : Chemical Engineering Journal (2025, 140, 375-384)

· 초록

The search for alternative electrode materials for electrocatalytic reactions in fuel cell technology has led to the development of 

transition metal selenides. In this work, a series of first-row transition metal selenides (TMSes, TM =Ti, V, Cr, and Mn) were prepared

via a hydrothermal process. TMSes exhibit heterogeneous selenide  structures with active selenide sites for redox reactions and 

contain highly oriented Se–TM–Se layers with abrupt interfaces along the c-axis. X-ray diffraction, transmission electron microscopy,

and X-ray photoelectron spectroscopy revealed that each constituent has in-plane crystallinity with a random rotational disorder 

between the layers. Among the TMSe compounds, VSe (P3m1 space group, a, b =11.89 Å, c =18.85 Å; α, β =90◦ and γ = 119.9◦, 

unit cell volume =2311.05 Å3 corresponding to V2Se2 monolayer) showed single-phase crystallinity with the highest activity towards 

water splitting with electronic and morphological stability over 50 h, due to its near- zero Gibbs free energy, large electroactive surface

area, and lower charge transfer resistance for facile  electron transfer. Density functional theory calculations were performed to 

determine the projected density of states and free-energy states of V2Se2, along with the electron localization function and thermal

stability.