Interplay of ligand and strain effects in CO adsorption on bimetallic Cu/M (M = Ni, Ir, Pd, and Pt) catalysts from first-principles: Effect of different facets on catalysis

Effects of Uniaxial Lattice Strain and Explicit Water Solvation on CO2 Electroreduction over a Cu Electrode: A Density Functional Theory Perspective

“…It is well established that the electronic structure of surface sites on a metal alloy nanoparticle can be modified by the secondary metal on the subsurface − or in the core, − which imposes not only the strain effect but also the ligand effect on the surface metal atoms because of the difference in lattice constant and electronegativity between the two metals. Such a combined effect is more complex than the individual effect because of their interplay.…”

“…In particular, the strain tuning of metal-based catalysts can be realized by various approaches , including surface dealloying, , applying mechanical loading, and forming lattice strain-associated structures via core–shell structures, − over-layered structures , and solid solution alloy. , These strain-engineered structures have been studied for their catalytic performance in multiple important electrocatalytic reactions such as the HER, oxygen reduction reaction , and CO 2 RR. , For example, alloying with metals with moderate oxophilic and carbophilic metals into Cu(211) is preferred for enhancing CO 2 RR activity and selectivity . To gain more insight into the strain effect, theoretical studies have also been performed based on core–shell nanoparticles, − overlayered slabs, − and pure metals under mechanical strain, , however, such approaches typically convolute the interplay of the strain and ligand effect.…”

Ultrathin CuNi Nanosheets for CO2 Reduction and O2 Reduction Reaction in Fuel Cells

“…However, the energy efficiency and durability demand further improvement imperatively. , These can be realized by modulating the d -band levels, synergistic interaction, interfacial adsorption–desorption efficiency, intermediate binding energy, and reducing activation barriers, through introducing additional active centers. Ni presents high conductivity, reducibility, electrocatalytic activity and stability. , It can expedite charge transfer and facilitate intermediate adsorption without compromising the desorption kinetics. , Herein, this work demonstrates the development of ultrathin CuNi nanosheets to achieve ultrahigh electrocatalytic performance in CO 2 RR and ORR application in practical fuel cells. Appropriate addition of Ni with Cu can feasibly tailor the d-band center to control the intermediate adsorption–desorption efficiency, boost charge transfer kinetics, induce synergistic interaction, and reduce reaction energy barriers.…”

“…3,26 It can expedite charge transfer and facilitate intermediate adsorption without compromising the desorption kinetics. 27,28 Herein, this work demonstrates the development of ultrathin CuNi nanosheets to achieve ultrahigh electrocatalytic performance in CO 2 RR and ORR application in practical fuel cells. Appropriate addition of Ni with Cu can feasibly tailor the d-band center to control the intermediate adsorption−desorption efficiency, boost charge transfer kinetics, induce synergistic interaction, and reduce reaction energy barriers.…”

First-row transition metal-based materials derived from bimetallic metal–organic frameworks as highly efficient electrocatalysts for electrochemical water splitting

“…27,28 The latter is mainly attributable to the newly formed bimetallic structure of catalysts, which can lead to strain and surface tension effects that alter the electronic and catalytic properties of the material. 29,30…”