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Despite ongoing research, the rational design of nontrivial topological semimetal surface states for the selective photocatalytic CO$_2$ conversion into valuable products remains full of challenges. Herein, we present the synthesis of…
The design of efficient and cost-effective catalysts for the hydrogen evolution reaction (HER) is the key for molecular hydrogen (H2) production from electrochemical water splitting. Transition metal dichalcogenides (MX2), most notably…
Alkoxide-intercalated NiFe-layered double hydroxides were synthesized via the nonaqueous methanolic route. These nanoplatelets exhibit high crystalline quality as demonstrated by atomic resolution scanning transmission electron microscopy…
$SrVO_3$ (SVO), a model correlated metal and a promising transparent conducting oxide, develops a several-nanometer-thick near-surface region (NSR), rich in $V^{5+}$ species under ambient conditions. This oxidized layer obscures the…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
Two-dimensional transition metal-dichalcogenides are emerging as efficient and cost-effective electrocatalysts for hydrogen evolution reaction (HER). However, only the edge sites of their trigonal prismatic phase show HER-electrocatalytic…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
Hydrogen is a promising energy carrier and key agent for many industrial chemical processes1. One method for generating hydrogen sustainably is via the hydrogen evolution reaction (HER), in which electrochemical reduction of protons is…
Bottom-up synthesis of two-dimensional transition-metal silicates has been challenging due to strong overlayer-substrate interactions, which prevents the exfoliation of the overlayer. Here, using density functional theory calculations, we…
This paper presents synthesis methods and multifunctional properties of porous Co3O4 nanoplatelets and nanowires. Surprisingly, significantly superior Li-ion battery performance compared to other cathode materials is exhibited in the same…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
By using DFT+U, we explore the formation of oxygen vacancies and their impact on the electronic and magnetic structure in strained bulk LaNiO3 and (LaNiO3)$_1$/(LaAlO3)$_1$(001) superlattices. For bulk LaNiO3, we find that epitaxial strain…
In this report, the preparation of Fe-carbon nitride (CN)-based electrocatalysts (ECs) with a 'core-shell' morphology for the oxygen reduction reaction (ORR) is described. The ECs consist of spherical XC-72R carbon nanoparticles, the…
We present a survey of the structural and magnetic properties of submonolayer transition metal dioxides on the (001) surfaces of the heavy face-centered cubic (fcc) noble metals Ir and Pt performed by spin-averaged scanning tunneling…
This work reports the synthesis, the physicochemical characterization and the electrochemical studies of new electrocatalysts (ECs) for the oxygen reduction reaction (ORR) that: (i) are based on a hierarchical graphene-based support; and…
Nitrate reduction to ammonia has attracted much attention for nitrate (NO3-) removal and ammonia (NH3) production. Identifying promising catalyst for active nitrate electroreduction reaction (NO3RR) is critical to realize efficient…
Iron oxides are among the most abundant compounds on Earth and have consequently been studied and used extensively in industrial processes. Despite these efforts, concrete understanding of some of their surface phase structures has remained…
The fundamental properties of infinite-layer rare-earth nickelates (RNiO2) are carefully revisited and compared with those of CaCuO2 and RNiO3 perovskites. Combining first-principles and finite-temperature second-principles calculations, we…
Catalysis is indispensable to chemical processes and relevant to many aspects of modern life. Owing to the intriguing electronic structures and good ionic properties, multivalent transition metal oxides have attracted attention as key…
Efficient electro-catalytic water-splitting technologies require suitable catalysts for the oxygen evolution reaction (OER). The development of novel catalysts could benefit from the achievement of a complete understanding of the reaction…