Related Experiment Video

Updated: Jul 10, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

Published on: April 10, 2018

Designing Efficient Single-Atom Alloy Catalysts for Selective C═O Hydrogenation: A First-Principles, Active Learning

Haisong Feng^1,2, Meng Zhang¹, Zhen Ge¹

¹State Key Laboratory of Chemical Resource Engineering, Beijing Advanced Innovation Center for Soft Matter Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, P. R. China.

ACS Applied Materials & Interfaces

|November 23, 2023

Summary

Researchers designed novel single-atom alloys (SAAs) for selective hydrogenation of unsaturated aldehydes. The Ti1Au SAA efficiently converts crotonaldehyde to crotyl alcohol with high selectivity and conversion.

Area of Science:

Catalysis
Materials Science
Computational Chemistry

Background:

Selective hydrogenation of α,β-unsaturated aldehydes to unsaturated alcohols is crucial for organic synthesis, pharmaceuticals, and food production.
Precise hydrogenation of carbonyl (C═O) bonds over carbon-carbon double bonds (C═C) is challenging and requires tailored catalysts.
Single-atom alloys (SAAs) offer potential for targeted bond activation but identifying suitable SAAs remains difficult.

Purpose of the Study:

To design efficient and selective single-atom alloys (SAAs) for the hydrogenation of α,β-unsaturated aldehydes.
To identify specific SAA compositions and surface facets capable of selectively activating C═O bonds.
To establish a computational methodology for the rational design of selective hydrogenation catalysts.

Main Methods:

Synergistic combination of density functional theory (DFT) calculations, active learning, and microkinetic simulations.
Comprehensive assessment of 66 SAAs across 264 surfaces to evaluate C═C and C═O bond activation potential.
Microkinetic simulations performed on selected Ti1Au surfaces using crotonaldehyde as a model substrate.

Main Results:

The Ti1Au SAA demonstrated excellent selectivity for C═O bond activation.
Ti1Au(320) and Ti1Au(111) surfaces exhibited high catalytic activity with a low activation energy barrier of 0.60 eV.
Microkinetic simulations showed nearly 100% conversion to crotyl alcohol with remarkable selectivity for Ti1Au(320) and Ti1Au(111) catalysts between 373-553 K.

Conclusions:

Novel Ti1Au single-atom alloys are effective catalysts for the selective hydrogenation of α,β-unsaturated aldehydes.
The study demonstrates a powerful computational approach for designing highly selective hydrogenation catalysts.
This work provides a pathway for developing advanced catalysts for chemical synthesis and industrial applications.

Keywords:

C═O selective hydrogenation active learning density functional theory microkinetic simulations single-atom alloy catalysts

More Related Videos

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production

Published on: December 6, 2021

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation

Published on: July 18, 2017

Related Concept Videos

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...

Reduction of Alkenes: Catalytic Hydrogenation

Reduction of Alkenes: Catalytic Hydrogenation

Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...

Catalysis

Catalysis

The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.

Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide

Oxidation of Alkenes: Syn Dihydroxylation with Osmium Tetraoxide

Alkenes are converted to 1,2-diols or glycols through a process called dihydroxylation. It involves the addition of two hydroxyl groups across the double bond with two different stereochemical approaches, namely anti and syn. Dihydroxylation using osmium tetroxide progresses with syn stereochemistry.

Introduction to Mechanisms of Enzyme Catalysis

Introduction to Mechanisms of Enzyme Catalysis

For many years, scientists thought that enzyme-substrate binding took place in a simple "lock-and-key" fashion. This model stated that the enzyme and substrate fit together perfectly in one instantaneous step. However, current research supports a more refined view scientists call induced fit. The induced-fit model expands upon the lock-and-key model by describing a more dynamic interaction between enzyme and substrate. As the enzyme and substrate come together, their interaction causes...

Articles linked to this work by shared authors, journal, and citation graph.

Metal-center electron affinity modulates multicolor electrochromism in 2D conjugated metal-organic frameworks.

Nature communications·2026

Atomic-level design principles for the hydrogen evolution reaction on high-entropy MXene catalysts.

Nanoscale·2026

Light-triggered oxygen redox activity at the edge of cobalt oxyhydroxide for superior water oxidation.

Nature communications·2026

Engineering Atomically Dispersed Cu Sites Confined in Hierarchical Silicalite-1@La2O3@Silicalite-1 Architecture for Spatiotemporal Decoupling of Bioethanol Upgrading.

ACS applied materials & interfaces·2026

Theoretical Investigation into the Oxidation of 5-Hydroxymethylfurfural to 2,5-Diformylfuran over Metal-Nitrogen-Doped Carbon Catalysts.

The journal of physical chemistry letters·2026

In-silico identification and optimization of MMP-9 inhibitors for cerebral ischemia using structure based virtual screening, MD simulation, and binding free energy calculations.

PloS one·2026

See all related articles