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[HTML][HTML] Opportunities and challenges of low-carbon hydrogen via metallic membranes
Today, electricity & heat generation, transportation, and industrial sectors together produce
more than 80% of energy-related CO 2 emissions. Hydrogen may be used as an energy …
more than 80% of energy-related CO 2 emissions. Hydrogen may be used as an energy …
Isolated metal atom geometries as a strategy for selective heterogeneous hydrogenations
Facile dissociation of reactants and weak binding of intermediates are key requirements for
efficient and selective catalysis. However, these two variables are intimately linked in a way …
efficient and selective catalysis. However, these two variables are intimately linked in a way …
High-throughput experiments facilitate materials innovation: a review
Abstract Since the Material Genome Initiative (MGI) was proposed, high-throughput based
technology has been widely employed in various fields of materials science. As a theoretical …
technology has been widely employed in various fields of materials science. As a theoretical …
Catalytic activity of single transition-metal atom doped in Cu (111) surface for heterogeneous hydrogenation
Single-atom alloy (SAA) has been considered as an effective strategy to achieve excellent
catalytic performance toward heterogeneous hydrogenation. We have performed first …
catalytic performance toward heterogeneous hydrogenation. We have performed first …
Modeling segregation on AuPd (111) surfaces with density functional theory and Monte Carlo simulations
The simulation of segregation in multicomponent alloy surfaces is challenging with atomistic
approaches because of the need to model a very large number of possible configurations …
approaches because of the need to model a very large number of possible configurations …
Hydrogen-driven surface segregation in Pd alloys from atomic-scale simulations
The safe widespread application of hydrogen-based fuels requires sensors that are long-
term stable, inexpensive, hydrogen-specific, and have a short response time. In this regard …
term stable, inexpensive, hydrogen-specific, and have a short response time. In this regard …
Catalytic activity of Pd-doped Cu nanoparticles for hydrogenation as a single-atom-alloy catalyst
The single atom alloy of extended surfaces is known to provide remarkably enhanced
catalytic performance toward heterogeneous hydrogenation. Here we demonstrate from first …
catalytic performance toward heterogeneous hydrogenation. Here we demonstrate from first …
Simulating segregation in a ternary Cu–Pd–Au alloy with density functional theory, machine learning, and Monte Carlo simulations
Simulation of the segregation profile of multicomponent alloys is important to investigate the
catalytic properties of alloy catalysts. Density functional theory (DFT) is too expensive to use …
catalytic properties of alloy catalysts. Density functional theory (DFT) is too expensive to use …
Actuating Liquid Crystals Rapidly and Reversibly by Using Chemical Catalysis
Microtubules and catalytic motor proteins underlie the microscale actuation of living
materials, and they have been used in reconstituted systems to harness chemical energy to …
materials, and they have been used in reconstituted systems to harness chemical energy to …
Continuous composition spread using pulsed-laser deposition with a single segmented target
The exploration and optimization of new material classes have been considerably
accelerated and made highly efficient by combinatorial methods. Concerning thin film …
accelerated and made highly efficient by combinatorial methods. Concerning thin film …