01914nas a2200229   4500008004100000022001400041245012900055210006900184260000900253300001100262490000800273520114500281653000901426653001901435653000801454653000801462653000801470100002701478700002501505700002601530856012801556       2025                        eng d  a0360-319900aIn silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers0 aIn silico designing of electrocatalysts for hydrogen evolution r  cJUN   a91-1000 v1333 a<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>
10aAIMD10aD -band center10aDFT10aHER10aSAC1 aShivankar, Bhavana, R.1 aVerma, Tushar, Singh1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/silico-designing-electrocatalysts-hydrogen-evolution-reaction-focus-titanium-metal-based