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Inorganics
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Computational Catalysis: Methods and Applications
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Computational Catalysis: Methods and Applications

A special issue of Inorganics (ISSN 2304-6740). This special issue belongs to the section "Organometallic Chemistry".

Deadline for manuscript submissions: closed (31 May 2023) | Viewed by 7401

Special Issue Editors

Dr. Guangchao Liang

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Guest Editor
Academy of Advanced Interdisciplinary Research, Xidian University, Xi’an 710071, China
Interests: catalysis and mechanism; computational chemistry; inorganic and organometallic chemistry
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Charles Edwin Webster

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Guest Editor
Department of Chemistry, Mississippi State University, Mississippi State, MS 39762, USA
Interests: theoretical and computational catalysis; homogeneous catalysis; inorganic and bioinorganic; kinetics and mechanisms
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Tremendous efforts have been spent in the interpretations of catalytic systems, and especially in the developments of novel catalysts from inorganic and organometallic complexes. A certain significant and fundamental understanding in catalysis has been established from experimental studies; however, developing a novel catalyst is always a challenging task. In recent decades, computational chemistry has been demonstrated as a powerful and convenient tool in the investigation and evaluation of catalysts. Structural‐functional analysis from computations is usually a non-negligible component in the modeling of homogeneous and heterogeneous catalysis, and the advances in machine learning and the related data-driven strategies have revolutionized the practices of catalyst design. The establishment of rules in catalyst design has been sped up with the utilization of statistics, computer science and artificial intelligence.

This Special Issue titled “Computational Catalysis: Methods and Applications” aims to capture high-quality research papers and review articles that report the advances, developments and challenges in computational catalysis and catalyst design. Studies on both homogeneous and heterogeneous catalysis with inorganic and organometallic complexes are welcome, and computational predictions of the selectivity and efficiencies of catalysts are also encouraged.

Dr. Guangchao Liang
Prof. Dr. Charles Edwin Webster
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Inorganics is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computational catalysis
  • catalyst design
  • organometallic chemistry
  • mechanism
  • structural‐functional analysis
  • machine learning
  • data-driven strategy

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Published Papers (2 papers)

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Research

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12 pages, 2850 KiB  
Article
Mechanistic Studies of Oxygen-Atom Transfer (OAT) in the Homogeneous Conversion of N2O by Ru Pincer Complexes
by Guangchao Liang, Min Zhang and Charles Edwin Webster
Inorganics 2022, 10(6), 69; https://doi.org/10.3390/inorganics10060069 - 25 May 2022
Cited by 7 | Viewed by 2478
Abstract
As the overall turnover-limiting step (TOLS) in the homogeneous conversion of N2O, the oxygen-atom transfer (OAT) from an N2O to an Ru-H complex to generate an N2 and Ru-OH complex has been comprehensively investigated by density functional theory [...] Read more.
As the overall turnover-limiting step (TOLS) in the homogeneous conversion of N2O, the oxygen-atom transfer (OAT) from an N2O to an Ru-H complex to generate an N2 and Ru-OH complex has been comprehensively investigated by density functional theory (DFT) computations. Theoretical results show that the proton transfer from Ru-H to the terminal N of endo N2O is most favorable pathway, and the generation of N2 via OAT is accomplished by a three-step mechanism [N2O-insertion into the Ru-H bond (TS-1-2, 24.1 kcal mol−1), change of geometry of the formed (Z)-O-bound oxyldiazene intermediate (TS-2-3, 5.5 kcal mol−1), and generation of N2 from the proton transfer (TS-3-4, 26.6 kcal mol−1)]. The Gibbs free energy of activation (ΔG‡) of 29.0 kcal mol−1 for the overall turnover-limiting step (TOLS) is determined. With the participation of potentially existing traces of water in the THF solvent serving as a proton shuttle, the Gibbs free energy of activation in the generation of N2 (TS-3-4-OH2) decreases to 15.1 kcal mol−1 from 26.6 kcal mol−1 (TS-3-4). To explore the structure–activity relationship in the conversion of N2O to N2, the catalytic activities of a series of Ru-H complexes (C1–C10) are investigated. The excellent linear relationships (R2 > 0.91) between the computed hydricities (ΔGH−) and ΔG‡ of TS-3-4, between the computed hydricities (ΔGH−) and the ΔG‡ of TOLS, were obtained. The utilization of hydricity as a potential parameter to predict the activity is consistent with other reports, and the current results suggest a more electron-donating ligand could lead to a more active Ru-H catalyst. Full article
(This article belongs to the Special Issue Computational Catalysis: Methods and Applications)
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Review

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51 pages, 13697 KiB  
Review
On the Mechanism of Heterogeneous Water Oxidation Catalysis: A Theoretical Perspective
by Shanti Gopal Patra and Dan Meyerstein
Inorganics 2022, 10(11), 182; https://doi.org/10.3390/inorganics10110182 - 26 Oct 2022
Cited by 4 | Viewed by 3895
Abstract
Earth abundant transition metal oxides are low-cost promising catalysts for the oxygen evolution reaction (OER). Many transition metal oxides have shown higher OER activity than the noble metal oxides (RuO2 and IrO2). Many experimental and theoretical studies have been performed [...] Read more.
Earth abundant transition metal oxides are low-cost promising catalysts for the oxygen evolution reaction (OER). Many transition metal oxides have shown higher OER activity than the noble metal oxides (RuO2 and IrO2). Many experimental and theoretical studies have been performed to understand the mechanism of OER. In this review article we have considered four earth abundant transition metal oxides, namely, titanium oxide (TiO2), manganese oxide/hydroxide (MnOx/MnOOH), cobalt oxide/hydroxide (CoOx/CoOOH), and nickel oxide/hydroxide (NiOx/NiOOH). The OER mechanism on three polymorphs of TiO2: TiO2 rutile (110), anatase (101), and brookite (210) are summarized. It is discussed that the surface peroxo O* intermediates formation required a smaller activation barrier compared to the dangling O* intermediates. Manganese-based oxide material CaMn4O5 is the active site of photosystem II where OER takes place in nature. The commonly known polymorphs of MnO2; α-(tetragonal), β-(tetragonal), and δ-(triclinic) are discussed for their OER activity. The electrochemical activity of electrochemically synthesized induced layer δ-MnO2 (EI-δ-MnO2) materials is discussed in comparison to precious metal oxides (Ir/RuOx). Hydrothermally synthesized α-MnO2 shows higher activity than δ-MnO2. The OER activity of different bulk oxide phases: (a) Mn3O4(001), (b) Mn2O3(110), and (c) MnO2(110) are comparatively discussed. Different crystalline phases of CoOOH and NiOOH are discussed considering different surfaces for the catalytic activity. In some cases, the effects of doping with other metals (e.g., doping of Fe to NiOOH) are discussed. Full article
(This article belongs to the Special Issue Computational Catalysis: Methods and Applications)
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