Application of density functional theory and machine learning in heterogenous-based catalytic reactions for hydrogen production

Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems

(2021) John A. Keith et al.   CHEMICAL REVIEWS

A combined experimental and DFT study of H2O effect on In2O3/ZrO2 catalyst for CO2 hydrogenation to methanol

(2020) Xiao Jiang et al.   JOURNAL OF CATALYSIS

Parallelized Screening of Characterized and DFT-Modelled Bimetallic Colloidal Co-Catalysts for Photocatalytic Hydrogen Evolution

(2020) Eric M. Lopato et al.   ACS Catalysis

DFT calculations of the structure and stability of copper clusters on MoS2

(2020) Cara-Lena Nies et al.   Beilstein Journal of Nanotechnology

Progress in Computational and Machine-Learning Methods for Heterogeneous Small-Molecule Activation

(2020) Geun Ho Gu et al.   ADVANCED MATERIALS

Development of Fukui Function Based Descriptors for a Machine Learning Study of CO2 Reduction

(2020) Sergey Gusarov et al.   Journal of Physical Chemistry C

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction

(2020) Jiawei Zhang et al.   Journal of Physical Chemistry C

Graph Theory Model of Dry Reforming of Methane on Rh(111)

(2020) Eric A. Walker et al.   Journal of Physical Chemistry Letters

Descriptor for Hydrogen Evolution Catalysts Based on the Bulk Band Structure Effect

(2020) Qiunan Xu et al.   ACS Catalysis

High-Throughput Calculation Investigations on the Electrocatalytic Activity of Codoped Single Metal–Nitrogen Embedded in Graphene for ORR Mechanism

(2020) Yi Xiao et al.   Electrocatalysis

Recent Progress in the Development of Screening Methods to Identify Electrode Materials for the Oxygen Evolution Reaction

(2020) Kai S. Exner   ADVANCED FUNCTIONAL MATERIALS

Catalytic Hydrogen Production from Methane: A Review on Recent Progress and Prospect

(2020) Luning Chen et al.   Catalysts

Machine learning approaches for the prediction of materials properties

(2020) Siwar Chibani et al.   APL Materials

Assessing Correlations of Perovskite Catalytic Performance with Electronic Structure Descriptors

(2019) Ryan Jacobs et al.   CHEMISTRY OF MATERIALS

An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction

(2019) Fang Song et al.   ACS Central Science

Machine Learning for Computational Heterogeneous Catalysis

(2019) Philomena Schlexer Lamoureux et al.   ChemCatChem

Methane pyrolysis in preparation of pyrolytic carbon: thermodynamic and kinetic analysis by density functional theory

(2019) Chunxia HU et al.   Chinese Journal of Aeronautics

On the Effects of Doping on the Catalytic Performance of (La,Sr)CoO3. A DFT Study of CO Oxidation

(2019) Antonella Glisenti et al.   Catalysts

Study of Industrial Naphtha Catalytic Reforming Reactions via Modelling and Simulation

(2019) Aminu Zakari Yusuf et al.   Processes

Coordination dependence of carbon deposition resistance in partial oxidation of methane on Rh catalysts

(2019) Dan Guo et al.   CATALYSIS TODAY

Combined experimental and density functional theory (DFT) studies on the catalyst design for the oxidative coupling of methane

(2019) Seoyeon Lim et al.   JOURNAL OF CATALYSIS

Convolutional Neural Network of Atomic Surface Structures To Predict Binding Energies for High-Throughput Screening of Catalysts

(2019) Seoin Back et al.   Journal of Physical Chemistry Letters

A review on catalyst development for dry reforming of methane to syngas: Recent advances

(2019) Abdulrahman Abdulrasheed et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

THERMODYNAMIC STABILITY OF PROMOTED NIOBIUM SULFIDE CATALYST FOR HYDRODESULFURIZATION: A DFT STUDY

(2019) M. Cornejo et al.   Revista Mexicana de Ingenieria Quimica

Machine Learning Accelerates the Discovery of Design Rules and Exceptions in Stable Metal-Oxo Intermediate Formation

(2019) Aditya Nandy et al.   ACS Catalysis

First-principles-based multiscale modelling of heterogeneous catalysis

(2019) Albert Bruix et al.   Nature Catalysis

Improved Representations of Heterogeneous Carbon Reforming Catalysis using Machine Learning

(2019) Xinyu Li et al.   Journal of Chemical Theory and Computation

Methane Pyrolysis with a Molten Cu–Bi Alloy Catalyst

(2019) Clarke Palmer et al.   ACS Catalysis

Inverting” X-ray Absorption Spectra of Catalysts by Machine Learning in Search for Activity Descriptors

(2019) Janis Timoshenko et al.   ACS Catalysis

Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

(2019) Carlo Alberto Gaggioli et al.   ACS Catalysis

Artificial Intelligence Modelling Approach for the Prediction of CO-Rich Hydrogen Production Rate from Methane Dry Reforming

(2019) Bamidele Ayodele et al.   Catalysts

Big Data Creates New Opportunities for Materials Research: A Review on Methods and Applications of Machine Learning for Materials Design

(2019) Teng Zhou et al.   Engineering

Predictive modeling of biomass gasification with machine learning-based regression methods

(2019) Furkan Elmaz et al.   ENERGY

Screening highly active perovskites for hydrogen-evolving reaction via unifying ionic electronegativity descriptor

(2019) Daqin Guan et al.   Nature Communications

Unraveling the coordination structure-performance relationship in Pt1/Fe2O3 single-atom catalyst

(2019) Yujing Ren et al.   Nature Communications

Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals

(2019) Rodrigo García-Muelas et al.   Nature Communications

Theory-guided design of catalytic materials using scaling relationships and reactivity descriptors

(2019) Zhi-Jian Zhao et al.   Nature Reviews Materials

Ab initio investigation of the atomistic descriptors in the activation of small molecules on 3d transition-metal 13-atom clusters: The example of H2, CO, H2O, and CO2

(2019) Vivianne K. Ocampo-Restrepo et al.   JOURNAL OF CHEMICAL PHYSICS

Palladium-bearing intermetallic electride as an efficient and stable catalyst for Suzuki cross-coupling reactions

(2019) Tian-Nan Ye et al.   Nature Communications

Synergistic Computational–Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenation

(2019) Olumide Bolarinwa Ayodele et al.   ACS Catalysis

Machine Learning for Catalysis Informatics: Recent Applications and Prospects

(2019) Takashi Toyao et al.   ACS Catalysis

First principles study on methane reforming over Ni/TiO2(110) surface in solid oxide fuel cells under dry and wet atmospheres

(2019) Wenqiang Yang et al.   Science China-Materials

Machine learning for heterogeneous catalyst design and discovery

(2018) Bryan R. Goldsmith et al.   AICHE JOURNAL

Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics

(2018) Tianyu Gao et al.   CATALYSIS TODAY

Hydrogen production by a Pd Ag membrane reactor during glycerol steam reforming: ANN modeling study

(2018) Kamran Ghasemzadeh et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Toward Effective Utilization of Methane: Machine Learning Prediction of Adsorption Energies on Metal Alloys

(2018) Takashi Toyao et al.   Journal of Physical Chemistry C

A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd

(2018) Jin-Xun Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT-assisted design and evaluation of bifunctional copper(I) catalysts for the direct intermolecular addition of aldehydes and ketones to alkynes

(2018) Jacob D. Porter et al.   TETRAHEDRON

Density Functional Theory (DFT) and Experimental Evidences of Metal–Support Interaction in Platinum Nanoparticles Supported on Nitrogen- and Sulfur-Doped Mesoporous Carbons: Synthesis, Activity, and Stability

(2018) Valentina Perazzolo et al.   ACS Catalysis

Extracting Knowledge from Data through Catalysis Informatics

(2018) Andrew J. Medford et al.   ACS Catalysis

Descriptor of catalytic activity of metal sulfides for oxygen reduction reaction: a potential indicator for mineral flotation

(2018) Hongbiao Tao et al.   Journal of Materials Chemistry A

DFT insight into the support effect on the adsorption and activation of key species over Co catalysts for CO 2 methanation

(2018) Xiaowa Nie et al.   Journal of CO2 Utilization

Heterogeneous single-atom catalysis

(2018) Aiqin Wang et al.   Nature Reviews Chemistry

Towards operando computational modeling in heterogeneous catalysis

(2018) Lukáš Grajciar et al.   CHEMICAL SOCIETY REVIEWS

An artificial intelligence based approach to predicting syngas composition for downdraft biomass gasification

(2018) Ali Yener Mutlu et al.   ENERGY

Kinetics and chemoselectivity studies of hydrogenation reactions of alkenes and alkynes catalyzed by (benzoimidazol-2-ylmethyl)amine palladium(II) complexes

(2018) Thandeka A. Tshabalala et al.   INORGANICA CHIMICA ACTA

DFT Studies on Ni-Mediated C–F Cleavage for the Synthesis of Cyclopentadiene Derivatives

(2018) Wen-Jie Chen et al.   Frontiers in Chemistry

First-principles investigation of BiVO3 for thermochemical water splitting

(2018) Marc Ong et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

An electronic structure descriptor for oxygen reactivity at metal and metal-oxide surfaces

(2018) Colin F. Dickens et al.   SURFACE SCIENCE

Modified inferential POD/ML for data-driven inverse procedure of steam reformer for 5-kW HT-PEMFC

(2018) Bonchan Koo et al.   COMPUTERS & CHEMICAL ENGINEERING

Data mining in photocatalytic water splitting over perovskites literature for higher hydrogen production

(2018) Elif Can et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

A theoretical and experimental study of glycerol steam reforming over Rh/MgAl 2 O 4 catalysts

(2017) Alireza Zarei Senseni et al.   ENERGY CONVERSION AND MANAGEMENT

Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis

(2017) C. Franklin Goldsmith et al.   Journal of Physical Chemistry C

Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments

(2017) Ivano E. Castelli et al.   Journal of Physical Chemistry C

Partial Oxidation of Methane on Anatase and Rutile Defective TiO2 Supported Rh4 Cluster: A Density Functional Theory Study

(2017) Dan Guo et al.   Journal of Physical Chemistry C

Predicting Catalytic Activity of Nanoparticles by a DFT-Aided Machine-Learning Algorithm

(2017) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry Letters

Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N2 + Ru(0001)

(2017) Khosrow Shakouri et al.   Journal of Physical Chemistry Letters

Practical principles of density functional theory for catalytic reaction simulations on metal surfaces – from theory to applications

(2017) Nannan Shan et al.   MOLECULAR SIMULATION

Structural and Electronic Descriptors of Catalytic Activity of Graphene-Based Materials: First-Principles Theoretical Analysis

(2017) S. Sinthika et al.   Small

Fluxionality of Catalytic Clusters: When It Matters and How to Address It

(2017) Huanchen Zhai et al.   ACS Catalysis

Theory and applications of surface micro-kinetics in the rational design of catalysts using density functional theory calculations

(2017) Yu Mao et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

High-throughput screening of bimetallic catalysts enabled by machine learning

(2017) Zheng Li et al.   Journal of Materials Chemistry A

Heterogeneous Catalysis on Metal Oxides

(2017) Jacques Védrine   Catalysts

Highly carbon-resistant Ni–Co/SiO 2 catalysts derived from phyllosilicates for dry reforming of methane

(2017) Zhoufeng Bian et al.   Journal of CO2 Utilization

Machine Learning With Big Data: Challenges and Approaches

(2017) Alexandra L'Heureux et al.   IEEE Access

Adsorption-energy-based activity descriptors for electrocatalysts in energy storage applications

(2017) Youwei Wang et al.   National Science Review

Tuning catalytic properties using an atomically dispersed metal overlayer on transition metal carbide substrates

(2017) Jingguang G. Chen   National Science Review

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Bulk-surface relationship of an electronic structure for high-throughput screening of metal oxide catalysts

(2016) Joshua Minwoo Kweun et al.   APPLIED SURFACE SCIENCE

Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis

(2016) Karsten Reuter   CATALYSIS LETTERS

Greenhouse gases mitigation by CO2 reforming of methane to hydrogen-rich syngas using praseodymium oxide supported cobalt catalyst

(2016) Bamidele V. Ayodele et al.   Clean Technologies and Environmental Policy

Ensemble-Average Representation of Pt Clusters in Conditions of Catalysis Accessed through GPU Accelerated Deep Neural Network Fitting Global Optimization

(2016) Huanchen Zhai et al.   Journal of Chemical Theory and Computation

Machine Learning Force Fields: Construction, Validation, and Outlook

(2016) V. Botu et al.   Journal of Physical Chemistry C

Understanding the High Activity of Fe–N–C Electrocatalysts in Oxygen Reduction: Fe/Fe3C Nanoparticles Boost the Activity of Fe–Nx

(2016) Wen-Jie Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reduction enthalpy and charge distribution of substituted ferrites and doped ceria for thermochemical water and carbon dioxide splitting with DFT+U

(2016) D. A. Dimitrakis et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Steam Reforming of C2-C4 Alkanes Over Ni–(CeO2, La2O3)–Al2O3/Cordierite Catalysts

(2016) Ie. V. Gubareni et al.   Theoretical and Experimental Chemistry

Artificial neural network based modelling approach for municipal solid waste gasification in a fluidized bed reactor

(2016) Daya Shankar Pandey et al.   WASTE MANAGEMENT

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

(2016) Jeffrey Greeley   Annual Review of Chemical and Biomolecular Engineering

Single-atom dispersed Co–N–C catalyst: structure identification and performance for hydrogenative coupling of nitroarenes

(2016) Wengang Liu et al.   Chemical Science

Electrocatalytic Oxygen Evolution with an Atomically Precise Nickel Catalyst

(2016) Douglas R. Kauffman et al.   ACS Catalysis

An improved d-band model of the catalytic activity of magnetic transition metal surfaces

(2016) Satadeep Bhattacharjee et al.   Scientific Reports

Heterogeneous Catalysis

(2015) Robert Schlögl   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Process intensification for post-combustion CO 2 capture with chemical absorption: A critical review

(2015) Meihong Wang et al.   APPLIED ENERGY

Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree–Fock exchange

(2015) A. Notario-Estévez et al.   CHEMICAL COMMUNICATIONS

Grand canonical molecular dynamics simulations of Cu–Au nanoalloys in thermal equilibrium using reactive ANN potentials

(2015) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Predicting the solar thermochemical water splitting ability and reaction mechanism of metal oxides: a case study of the hercynite family of water splitting cycles

(2015) Christopher L. Muhich et al.   Energy & Environmental Science

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Machine-Learning-Augmented Chemisorption Model for CO2 Electroreduction Catalyst Screening

(2015) Xianfeng Ma et al.   Journal of Physical Chemistry Letters

Global minimization of gold clusters by combining neural network potentials and the basin-hopping method

(2015) Runhai Ouyang et al.   Nanoscale

Identifying systematic DFT errors in catalytic reactions

(2015) Rune Christensen et al.   Catalysis Science & Technology

Design of Pd-Based Bimetallic Catalysts for ORR: A DFT Calculation Study

(2015) Lihui Ou   Journal of Chemistry

Computational Catalysis-Past, Present, and Future

(2014) Walter Thiel   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dry Reforming of Hydrocarbon Feedstocks

(2014) Yatish T. Shah et al.   CATALYSIS REVIEWS-SCIENCE AND ENGINEERING

DFT flavor of coordination chemistry

(2014) Athanassios C. Tsipis   COORDINATION CHEMISTRY REVIEWS

Band-Gap Energy as a Descriptor of Catalytic Activity for Propene Oxidation over Mixed Metal Oxide Catalysts

(2014) Andrew “Bean” Getsoian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects ofd-band shape on the surface reactivity of transition-metal alloys

(2014) Hongliang Xin et al.   PHYSICAL REVIEW B

Density functional theory simulations of complex catalytic materials in reactive environments: beyond the ideal surface at low coverage

(2014) Céline Chizallet et al.   Catalysis Science & Technology

Artificial Intelligence and Big Data

(2013) Daniel E. O'Leary   IEEE INTELLIGENT SYSTEMS

Synthesis, X-ray structure, DFT studies, and catalytic activity of a vanadium(V) complex containing a tridentate Schiff base

(2013) Mojtaba Amini et al.   JOURNAL OF COORDINATION CHEMISTRY

DFT Study of Steam Reforming of Formaldehyde on Cu, PdZn, and Ir

(2012) Xiang Li et al.   ChemCatChem

Effects of strain, d-band filling, and oxidation state on the surface electronic structure and reactivity of 3d perovskite surfaces

(2012) Sneha A. Akhade et al.   JOURNAL OF CHEMICAL PHYSICS

The Hydrogen Catalyst Cobaloxime: A Multifrequency EPR and DFT Study of Cobaloxime’s Electronic Structure

(2012) Jens Niklas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic Structure Engineering in Heterogeneous Catalysis: Identifying Novel Alloy Catalysts Based on Rapid Screening for Materials with Desired Electronic Properties

(2012) Hongliang Xin et al.   TOPICS IN CATALYSIS

DFT Studies of Palladium Model Catalysts: Structure and Size Effects

(2011) Ilya V. Yudanov et al.   JOURNAL OF CLUSTER SCIENCE

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Combinatorial and High-Throughput Screening of Materials Libraries: Review of State of the Art

(2011) Radislav Potyrailo et al.   ACS Combinatorial Science

Kinetics and mechanism of hydrogenation of furfural on Cu/SiO2 catalysts

(2010) Surapas Sitthisa et al.   JOURNAL OF CATALYSIS

Structure and activity relationship for CO and O2 adsorption over gold nanoparticles using density functional theory and artificial neural networks

(2010) Tuğba Davran-Candan et al.   JOURNAL OF CHEMICAL PHYSICS

Modelling Catalyst Surfaces Using DFT Cluster Calculations

(2009) Izabela Czekaj et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES