Shared posts

08 Nov 11:55

Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates

by Hailin Zhao
The Journal of Chemical Physics, Volume 149, Issue 17, November 2018.
08 Nov 11:53

Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals

by Tianhui Liu
The Journal of Chemical Physics, Volume 149, Issue 17, November 2018.
06 Nov 08:07

[ASAP] Computational Investigation of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes

by Soran Jahangiri, Nicholas J. Mosey

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.8b06614
05 Nov 08:17

[ASAP] The Role of Adventitious Carbon in Photo-catalytic Nitrogen Fixation by Titania

by Benjamin M. Comer, Yu-Hsuan Liu, Marm B. Dixit, Kelsey B. Hatzell, Yifan Ye, Ethan J. Crumlin, Marta C. Hatzell, Andrew J. Medford

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Journal of the American Chemical Society
DOI: 10.1021/jacs.8b08464
02 Nov 17:14

An artificial intelligence atomic force microscope enabled by machine learning

Nanoscale, 2018, 10,21320-21326
DOI: 10.1039/C8NR06734A, Paper
Boyuan Huang, Zhenghao Li, Jiangyu Li
An AI-AFM is capable of classification, feature identification, and adaptive experimentation, all without human interference.
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30 Oct 11:37

[ASAP] Evidence for a Single Electron Shift in a Lewis Acid–Base Reaction

by Zhaowen Dong, Hanna H. Cramer, Marc Schmidtmann, Lucas A. Paul, Inke Siewert, Thomas Müller

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Journal of the American Chemical Society
DOI: 10.1021/jacs.8b09214
30 Oct 11:28

Mechanistic Studies in Photocatalysis

by Luca Buzzetti, Giacomo Ercole Martino Crisenza, Paolo Melchiorre
Angewandte Chemie International Edition Mechanistic Studies in Photocatalysis

Lighting the (reaction) path: Photoredox and photocatalysis have recently provided fresh opportunities to expand the potential of organic synthesis. So far, innovation has mainly been driven by the quest for novel reactivities, often at the expense of a thorough mechanistic understanding. But these fields are now entering a more mature phase where the combination of experimental and mechanistic studies will play a dominant role in sustaining further innovation.


Abstract

The fast‐moving fields of photoredox and photocatalysis have recently provided fresh opportunities to expand the potential of synthetic organic chemistry. Advances in light‐mediated processes have mainly been guided so far by empirical findings and the quest for reaction invention. The general perception, however, is that photocatalysis is entering a more mature phase where the combination of experimental and mechanistic studies will play a dominant role in sustaining further innovation. This Review outlines the key mechanistic studies to consider when developing a photochemical process, and the best techniques available for acquiring relevant information. The discussion will use selected case studies to highlight how mechanistic investigations can be instrumental in guiding the invention and development of synthetically useful photocatalytic transformations.

19 Oct 13:04

[ASAP] Catalytic Formation of C(sp3)–F Bonds via Heterogeneous Photocatalysis

by Giulia Tarantino, Ceri Hammond

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ACS Catalysis
DOI: 10.1021/acscatal.8b02844
17 Oct 11:54

Recent advances in the sulfonylation of C–H bonds with the insertion of sulfur dioxide

Chem. Commun., 2018, 54,12561-12569
DOI: 10.1039/C8CC07434H, Feature Article
Guanyinsheng Qiu, Kaida Zhou, Jie Wu
Recent advances in the sulfonylation of C–H bonds with the insertion of sulfur dioxide are summarized. C–H bond sulfonylation under transition metal catalysis or through a radical process has been developed. In some cases, the sulfonylation can be performed under catalyst- and additive-free conditions, or can be facilitated by visible light irradiation. The efficiency is also studied by merging the radical process and metal catalysis.
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17 Oct 11:48

Recent developments in heterogeneous photocatalysts for solar-driven overall water splitting

Chem. Soc. Rev., 2018, Advance Article
DOI: 10.1039/C8CS00542G, Review Article
Zheng Wang, Can Li, Kazunari Domen
Overall water splitting based on particulate photocatalysts is an easily constructed and cost-effective technology for the conversion of abundant solar energy into clean and renewable hydrogen energy on a large scale.
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16 Oct 05:59

[ASAP] CO Oxidation over Unsupported Group 11 Metal Catalysts: New Mechanistic Insight from First-Principles

by Wilke Dononelli, Lyudmila V. Moskaleva, Thorsten Klüner

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.8b06676
10 Oct 07:36

[ASAP] Nitric Oxide Reaction Pathways on Rutile TiO2(110): The Influence of Surface Defects and Reconstructions

by Yunjun Cao, Min Yu, Shandong Qi, Zhengfeng Ren, Shishen Yan, Shujun Hu, Mingchun Xu

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.8b06135
26 Sep 06:25

[ASAP] Photochemistry of SO2 at the Air–Water Interface: A Source of OH and HOSO Radicals

by Marilia T. C. Martins-Costa, Josep M. Anglada, Joseph S. Francisco, Manuel F. Ruiz-López

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Journal of the American Chemical Society
DOI: 10.1021/jacs.8b07845
30 Aug 08:06

Fachzeitschriften: Lesen macht empathisch. Echt?

by ZEIT ONLINE: Wissen - Stefanie Kara
Wie verlässlich sind wissenschaftliche Studien? Forscher haben Beiträge aus den Top-Journalen "Nature" und "Science" einem TÜV unterzogen. Das Resultat ist ernüchternd.
15 Aug 09:15

[ASAP] Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110)

by Chi M. Yim, Ji Chen, Yu Zhang, Bobbie-Jean Shaw, Chi L. Pang, David C. Grinter, Hendrik Bluhm, Miquel Salmeron, Christopher A. Muryn, Angelos Michaelides, Geoff Thornton

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The Journal of Physical Chemistry Letters
DOI: 10.1021/acs.jpclett.8b01904
15 Aug 09:04

Extension of the atom by atom scheme of counterpoise method and presentation of its new advantages

by Farahnaz Maleki
The Journal of Chemical Physics, Volume 149, Issue 6, August 2018.
13 Aug 07:22

Highlights from Faraday Discussion on Designing Nanoparticle Systems for Catalysis, London, UK, May 2018

Chem. Commun., 2018, 54,9385-9393
DOI: 10.1039/C8CC90324G, Conference Report
Rosa Arrigo, Andrew J. Logsdail, Laura Torrente-Murciano
The 2018 Faraday Discussion on “Designing Nanoparticle Systems for Catalysis” brought together leading scientists to discuss the current state-of-the-art in the fields of computational chemistry, characterization techniques, and nanomaterial synthesis, and to debate the challenges and opportunities going forward for rational catalyst design.
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03 Aug 12:09

Photo‐Electrochemical C−H Bond Activation of Cyclohexane Using a WO3 Photoanode and Visible Light

by Hiroyuki Tateno , Shoji Iguchi , Yugo Miseki , Kazuhiro Sayama
Angewandte Chemie International Edition, EarlyView.
26 Jul 11:40

[ASAP] Combining Wave Function Methods with Density Functional Theory for Excited States

by Soumen Ghosh, Pragya Verma, Christopher J. Cramer, Laura Gagliardi, Donald G. Truhlar

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Chemical Reviews
DOI: 10.1021/acs.chemrev.8b00193
25 Jul 07:03

[ASAP] Multireference Approaches for Excited States of Molecules

by Hans Lischka, Dana Nachtigallová, Adélia J. A. Aquino, Péter G. Szalay, Felix Plasser, Francisco B. C. Machado, Mario Barbatti

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Chemical Reviews
DOI: 10.1021/acs.chemrev.8b00244
23 Jul 15:35

Surface oxygen vacancy and defect engineering of WO3 for improved visible light photocatalytic performance

Catal. Sci. Technol., 2018, 8,4399-4406
DOI: 10.1039/C8CY00994E, Paper
Qi Liu, Fengjiao Wang, Huaxiang Lin, Yanyu Xie, Na Tong, Jinjin Lin, Xiaoyan Zhang, Zizhong Zhang, Xuxu Wang
Compared to the pristine WO3, the oxygen vacancy defect levels of the sub-stoichiometric WO3−X narrow the bandgap and promote the separation of photogenerated electron–hole pairs.
The content of this RSS Feed (c) The Royal Society of Chemistry
23 Jul 09:04

[ASAP] Visible-Light-Mediated Methane Activation for Steam Methane Reforming under Mild Conditions: A Case Study of Rh/TiO2 Catalysts

by Hui Song, Xianguang Meng, Zhou-jun Wang, Zhuan Wang, Hailong Chen, Yuxiang Weng, Fumihiko Ichihara, Mitsutake Oshikiri, Tetsuya Kako, Jinhua Ye

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ACS Catalysis
DOI: 10.1021/acscatal.8b01787
23 Jul 09:01

[ASAP] Direct Visualization of Oxygen Reaction with Paired Hydroxyl on TiO2(110) Surface at 78 K by Atomic Force Microscopy

by Huan Fei Wen, Quanzhen Zhang, Yuuki Adachi, Masato Miyazaki, Yoshitaka Naitoh, Yan Jun Li, Yasuhiro Sugawara

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.8b06289
23 Jul 08:49

Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes

by Anthony Scemama
The Journal of Chemical Physics, Volume 149, Issue 3, July 2018.
12 Jul 07:45

Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach

J. Mater. Chem. A, 2018, 6,15027-15032
DOI: 10.1039/C8TA04140G, Communication
Linping Hu, Chao Xu, Liang Peng, Feng Long Gu, Weitao Yang
Ab initio calculations show that the e–h lifetimes of anatase are several orders of magnitude longer than those of rutile.
The content of this RSS Feed (c) The Royal Society of Chemistry
12 Jul 07:38

[ASAP] Quantitative Study of Charge Carrier Dynamics in Well-Defined WO3 Nanowires and Nanosheets: Insight into the Crystal Facet Effect in Photocatalysis

by Rui Lin, Jiawei Wan, Yu Xiong, Konglin Wu, Weng-chon Cheong, Gang Zhou, Dingsheng Wang, Qing Peng, Chen Chen, Yadong Li

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Journal of the American Chemical Society
DOI: 10.1021/jacs.8b05293
04 Jul 09:06

[ASAP] Diffusion and Photon-Stimulated Desorption of CO on TiO2(110)

by Nikolay G. Petrik, Rentao Mu, Arjun Dahal, Zhitao Wang, Igor Lyubinetsky, Greg A. Kimmel

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The Journal of Physical Chemistry C
DOI: 10.1021/acs.jpcc.8b03418
28 Jun 11:57

Correction: Gate-tunable interfacial properties of in-plane ML MX2 1T′–2H heterojunctions

J. Mater. Chem. C, 2018, 6,7400-7400
DOI: 10.1039/C8TC90116C, Correction
Open Access Open Access
Creative Commons Licence&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Shiqi Liu, Jingzhen Li, Bowen Shi, Xiuying Zhang, Yuanyuan Pan, Meng Ye, Ruge Quhe, Yangyang Wang, Han Zhang, Jiahuan Yan, Linqiang Xu, Ying Guo, Feng Pan, Jing Lu
The content of this RSS Feed (c) The Royal Society of Chemistry
06 Jun 08:14

[ASAP] Surface Polarons Reducing Overpotentials in the Oxygen Evolution Reaction

by Patrick Gono, Julia Wiktor, Francesco Ambrosio, Alfredo Pasquarello

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ACS Catalysis
DOI: 10.1021/acscatal.8b01120
30 May 10:18

Photoelectrochemical water splitting: an idea heading towards obsolescence?

Energy Environ. Sci., 2018, 11,1977-1979
DOI: 10.1039/C8EE00772A, Opinion
T. Jesper Jacobsson
The production of hydrogen from water and sunlight is a way to address the intermittency in renewable energy production, while simultaneously generating a versatile fuel and a valuable chemical feedstock. All approaches to solar hydrogen are, however, no equally promising.
The content of this RSS Feed (c) The Royal Society of Chemistry