Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways
|dc.contributor.author||Nissimagoudar, Arun S.||ko|
|dc.contributor.author||Kim, Kwang S.||ko|
|dc.identifier.citation||ADVANCED ENERGY MATERIALS, v.11, no.48, pp.2102388||ko|
|dc.description.abstract||MXenes have been widely used as substrates of hybrid electrocatalysts for water splitting due to their stability and metallic properties. However, tuning MXenes towards superb hydrogen/oxygen evolution reaction (HER/OER) activity has remained elusive. Using first-principles calculations along with machine learning (ML) based descriptors, it is shown that late transition metal doping is able to significantly promote HER/OER activities. Both single-atom adsorption onto a stable hollow site above the outer oxygen layer single-atom catalyst 1 (SAC1), and single-atom replacement at a sub-surface metal layer (SAC2) are considered. An adsorbate evolving mechanism (AEM) is preferred for SAC1, while the increased M-O bond covalency for SAC2 makes lattice oxygen mechanism (LOM) favored. It is found that a single Ni or Co atom embedded into MXenes provides a suitable number of electrons for optimal AEM and raises the O 2p band towards activated LOM. The stability and superb bifunctional catalytic capability of MXene combinations (Ni-doped Sc3N2O2 and Ni-doped Nb3C2O2) towards both HER and OER are demonstrated. The electronic and geometric descriptors used in the ML analysis work universally for classification of high-performing HER/OER catalysts. This work provides a rational strategy for promoting bifunctional electrocatalytic activities based on low-cost MXenes metals.||ko|
|dc.publisher||WILEY-V C H VERLAG GMBH||ko|
|dc.title||Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways||ko|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.