@article {49678,
	title = {In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers},
	journal = {International Journal of Hydrogen Energy},
	volume = {133},
	year = {2025},
	month = {JUN },
	pages = {91-100},
	type = {Article},
	abstract = {<p>
	Enhancing the efficiency of Hydrogen Evolution Reaction (HER) using chemically modified electrocatalytic titanium diboride surfaces with transition metal-based Single Atom Catalysts (SACs) is illustrated using Density Functional Theory (DFT) based methods employing solvent effects. With higher surface concentrations of nonmetal boron rather than titanium metal, these highly conductive, extremely hard, chemically, and thermally stable electrocatalysts are more cost-effective and superior to their MBene analogs. A systematic analysis of these transition metal-based SACs from the 3d, 4d, and 5d groups embedded in TiB2 monolayer for its HER activity reveals the reduction in limiting potential. As the most effective SAC for improved HER, Zn@TiB2 SAC has a limiting potential of 0.08 eV in acidic and 0.21 eV in alkaline media. The higher exchange current density of Zn@TiB2 (5.74 x 10-5 A cm-2), which exceeds most previously reported electrocatalysts, indicates exceptional HER performance. This work shows that transition metal boride electrocatalysts are economically viable for HER and pave a path for experimentalists.</p>
},
	keywords = {AIMD, D -band center, DFT, HER, SAC},
	issn = {0360-3199},
	doi = {10.1016/j.ijhydene.2025.04.482},
	author = {Shivankar, Bhavana R. and Verma, Tushar Singh and Krishnamurty, Sailaja}
}
