Results 61 to 70 of about 531,389 (296)

The local adsorption structure of methylthiolate and butylthiolate on Au(1 1 1): a photoemission core-level shift investigation [PDF]

, 2010
Measurements of the core-level shifts in Au 4f photoemission spectra from Au(1 1 1) at different coverages of methylthiolate and butylthiolate are reported.
A. Chaudhuri, Akinaga, Beutler, Borg, Bowler, Chaudhuri, Chaudhuri, Chaudhuri, Chaudhuri, Cometto, Cossaro, Cossaro, D.C. Jackson, D.P. Woodruff, Dubois, Gottschalck, Gronbeck, Gronbeck, Hayashi, Heiman, Heister, Jackson, Kondoh, Maksymovych, Maksymovych, Mazzarello, Molina, Morikawa, Roper, Schreiber, Sellers, T.J. Lerotholi, Tachibana, Tanaka, Ulman, V.R. Dhanak, Vargas, Vericat, Voznyy, Woodruff, Woodruff, Woodruff, Woodruff, Yourdshahyan, Yu, Zharnikov   +45 more
core   +1 more source

Adsorption and Absorption Energies of Hydrogen with Palladium

The Journal of Physical Chemistry C, 2022
Thermal recombinative desorption rates of HD on Pd(111) and Pd(332) are reported from transient kinetic experiments performed between 523 and 1023 K. A detailed kinetic model accurately describes the competition between recombination of surface-adsorbed hydrogen and deuterium atoms and their diffusion into the bulk.
Schwarzer, Michael, Hertl, Nils, Nitz, Florian, Borodin, Dmitriy, Fingerhut, Jan, Kitsopoulos, Theofanis N., Wodtke, Alec M.   +6 more
openaire   +3 more sources

In Situ Constructed Magnetic Core‐Shell Hydrogen‐Bonded Organic Framework‐on‐Metal–Organic Framework Structure: an Efficient Catalyst for Peroxymonosulfate Activation

Advanced Functional Materials, EarlyView.
In this work, a magnetic core‐shell catalyst (HOF‐on‐Fe3O4/ZIF‐67) is successfully synthesized, consisting of a metal–organic framework (ZIF‐67) with magnetic Fe3O4 as the core and a porous hydrogen‐bonded organic framework (HOF) as the shell. The catalyst efficiently activated peroxymonosulfate, resulting in rapid and effective removal of water ...
Yingying Du, Chenhui Ding, Chao Deng, Susanta Banerjee, Seema Agarwal   +4 more
wiley   +1 more source

Earth-Abundant SiX (X=S and Se) Monolayers as Promising Anode Materials for Lithium Ion Batteries, a First-Principles Study

International Journal of Electrochemical Science, 2018
In this work, the adsorption energy, diffusion energy barrier and structural stability of Li on SiX (X=S and Se) monolayers were studied using density functional theory.
Shijie Tan, Bo Dai
doaj   +1 more source

Research of CO oxidation on supported oxide catalysts based on density functional theory

能源环境保护, 2023
As one of the common gaseous pollutants, CO has seriously affected human healthy life and green economic development. Extensive research has shown that the supported metal oxide catalysts can perform efficient catalytic oxidation of CO.
CHEN Kunlu, DU Xuesen*, WANG Xing, LIU Yanggu, ZHENG Ziwen, CHEN Yanrong   +5 more
doaj   +1 more source

Adsorption assisted translocation of a chain molecule through a pore in a spherical vesicle

, 1999
We analyze the free energy for translocation of a polymer from the outside of a spherical vesicle to the inside. The process is assumed to be driven by the adsorption of the polymer on the inner surface of the vesicle. We argue that in the case where the
Kumar, K. Kiran, Sebastian, K. L.
core   +1 more source

Modelling molecule-surface interactions-an automated quantum-classical approach using a genetic algorithm [PDF]

, 2011
We present an automated and efficient method to develop force fields for molecule-surface interactions. A genetic algorithm (GA) is used to parameterise a classical force field so that the classical adsorption energy landscape of a molecule on a surface ...
Bandura, Bickelhaupt, Bloechl, Bonn, Chattopadhyay, Claudia R. Herbers, Cole, Cole, Delle Site, Essmann, Gale, Ghiringhelli, Grundmeier, Harding, Hess, Humphrey, Jorgensen, Karen Johnston, Kresse, Kresse, Kresse, McCarthy, Mulliken, Nico F. A. van der Vegt, Pastewka, Perdew, Rauls, Schiek, Schneider, Schravendijk, Schravendijk, Skelton, Strassner, Valtiner, Voskerician, Youngs   +35 more
core   +1 more source

Photoswitchable Conductive Metal–Organic Frameworks

Advanced Functional Materials, EarlyView.
A conductive material where the conductivity can be modulated remotely by irradiation with light is presented. It is based on films of conductive metal–organic framework type Cu3(HHTP)2 with embedded photochromic molecules such as azobenzene, diarylethene, spiropyran, and hexaarylbiimidazole in the pores.
Yidong Liu, Mersad Mostaghimi, Abhinav Chandresh, Saibal Jana, Wolfgang Wenzel, Lars Heinke   +5 more
wiley   +1 more source

Analysis of the Application of Cryptophane-A\-E in a Mass-Sensing Methane Gas Sensor: Insights from a Numerical Simulation

Chemosensors
Supramolecular compounds are capable of encapsulating small molecules to form host–guest compounds, which can be combined with sound surface wave technology to achieve high-precision detection of specific gases.
Xinlei Liu, Dan Xiao, Qinglan Zhang, Yu Guan, Bin Shen, Jiazhe Li   +5 more
doaj   +1 more source

Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies

Science and Technology of Advanced Materials, 2019
Pd–Zn/TiO2 catalysts containing 1 wt% total metal loading, but with different Pd to Zn ratios, were prepared using a modified impregnation method and tested in the solvent-free aerobic oxidation of benzyl alcohol.
Ewa Nowicka, Sultan Althahban, Tom D. Leah, Greg Shaw, David Morgan, Christopher J. Kiely, Alberto Roldan, Graham J. Hutchings   +7 more
doaj   +1 more source