Obtaining and tuning of adsorption energies for reaction intermediates in oxygen electrocatalysis by Zhang, Junming

“…Adsorption energy (AE) of reactive intermediates adsorbed on the surface of electrocatalysts is currently the most crucial descriptor for electrochemical reactions (e.g., water splitting, fuel cell, nitrogen fixation, and carbon dioxide reduction). …”
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Removal of dissolved glyphosate from waters by adsorption under the influence of metals by Herath, Mudiyanselage Gayana Anjali Dissanayake

“…The rate of glyphosate adsorption is found to follow the pseudo-second-order model. …”
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Development of additive manufacturing systems for 3D structured carbon dioxide adsorbents by Lee, Junghyun

“…Another strategy to increase the CO2 adsorption capability was optimizing starting material and adsorbent structure. …”
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Rational design of low-dimensional catalysts using first principles methods by Rekhi, Lavie

“…Negatively charged interfacial gold active sites exhibit structure insensitive CO* adsorption with adatoms and closed-packed active sites yielding similar adsorption strengths. …”
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Ti3C2 MXene based materials for the controlled release and the detection of volatile organic compounds by Ciou, Jing-Hao

“…The surface of the Ti3C2 MXene is also functionalized with non-polar groups to improve the adsorption of the non-polar VOCs. With the improved adsorption of non-polar VOCs by surface functionalized Ti3C2 MXene, the modified MXene is further applied for the detection of the non-polar VOC. …”
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Coordination engineering of noble-metal clusters or single atoms supported on carbon for electrocatalytic water splitting by Wang, Qilun

“…Both the results of underpotentially deposited hydrogen and density functional theory (DFT) identified optimum hydrogen adsorption strength as the reason for the enhanced activity of Ir-NSG. …”
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Microporous materials with tailored structural properties for enhanced gas separation by Chuah, Chong Yang

“…The study begins with the development of hierarchical zeolite MFI for its feasibility in SF6 adsorption. Clear enhancement in overall SF6 adsorption kinetics was observed with the creation of hierarchical structure, thus indicating its usefulness in rapid SF6 adsorption-desorption cycling. …”
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Modifications of nanoporous silver cathode with enhanced performance and thermal stability for low temperature solid oxide fuel cells by additive manufacturing by Lee, Tsung-Han

“…Due to the lack study on oxygen reduction reaction mechanism of Ag cathode for LT-SOFCs, the fundamental study of oxygen reduction reaction, mainly on the diffusion behavior and surface adsorption of oxygen was carried out to understand the rate-limiting step in either surface or bulk diffusion and the contribution of oxygen adsorption/dissociation on Ag cathode at low temperature (300-500 ºC) by electrochemical impedance spectroscopy (EIS) analysis. …”
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Transition metal sulfides for energy storage and conversion by Dangol, Raksha

“…As for HER activity, the hydrogen adsorption energy of MoS2 at S-edges is positive (nearly zero) and cobalt is negative in Volcano plot, when they are combined the synergistic effect will produce near zero hydrogen adsorption energy. …”
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Molecular dynamics simulations of metal–organic framework membranes for seawater desalination by Hong, Terence Zhi Xiang

“…The results show that ion adsorption on the membranes occurs at the zinc nodes, nitrogen atoms or the defect sites. …”
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Bicelle-based supported lipid bilayer platforms by Sut, Tun Naw

“…Surface-sensitive techniques including quartz crystal microbalance-dissipation, localized surface plasmon resonance, time-lapse fluorescence microscopy and fluorescence recovery after photobleaching are employed to characterize the bicelle adsorption and subsequent SLB formation on solid surfaces. …”
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Investigation of membrane fouling using molecular dynamics simulation by Ma, Yunqiao

“…This thesis is built with a structure of following: A comprehensive literature review focusing on past MD studies for membrane fouling and related foulant adsorption processes is conducted first. Next, a few studies related to using MD simulation for fouling investigation are presented. …”
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Molecular mechanism of barnacle adhesion : a structural approach and underlying biochemistry by Hur, SunYoung

“…Keywords: Barnacle cement proteins, Underwater adhesion, Protein conformation, Amyloid fiber, Fibril formation, Surface adsorption behavior, Surface adhesion energy, Calcium carbonate, Biomineralization, Antimicrobial activity…”
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Structurally ordered porous materials from bottom-up self-assembly and transient Joule heating by Wang, Leyan

“…Subsequent furnace annealing at 900 °C yields well-ordered mesoporous Al2O3 materials that exhibit excellent performance in carbon dioxide adsorption and Congo red dye separation. However, furnace annealing at high temperatures over extended durations is generally inefficient and can result in mesostructural collapse and loss of textural properties. …”
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Electrochemical separation : from ions to proteins by Fritz, Pina Atalanta

“…In Chapter 5 we show that the application of hierarchical carbon electrodes coated with a zwitterionic polymer brush avoids protein adsorption and increases the life time of the electrodes during desalination. …”
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Amorphous alloy : a potential electrocatalyst in water splitting by Cai, Weizheng

“…Based on analysis of HAADF-STEM, XPS valence band, electrochemical simulation, and using methanol as a probing molecule to measure binding energy, we success to modulate the 3d electronic structure of amorphous multimetal alloy and thus tune the adsorption energies for oxygenated intermediates. It is demonstrated that near optimal adsorption energy is achieved for oxygenated intermediates by adding high-valence metal (molybdenum) resulting in significantly improved water oxidation activity. …”
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Doping-induced electronic modulation of electrocatalysts for CO2 reduction reaction by Chen, Mengxin

“…The theoretical analysis further shows that S-doping optimizes the adsorption energy of the *OCHO onto the active Sn site while suppressing the CO2RR to CO pathway, leading to significantly enhanced formate selectivity in a wide operating window. …”
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Noble metal nanowires : synthetic control, morphology induced properties and application in electrochemical catalysis by Su, Dongmeng

“…The modified method used salt adsorption instead of gold nanoseed adsorption. Charge induced nucleation step assisted by adsorbed anions on the pretreated APTES layer was hypothesized to be the key to facilitate the later growth step without the use of seed. …”
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Engineering nickel based layered double hydroxides and their derivatives for water electrolysis by Dinh, Ngoc Khang

“…Further calculations also confirm the advantages of Cu incorporation, which does not only significantly reduce Gibbs free energy of H adsorption of Ni site from 1.33 eV to 0.07 eV but also activate the inert S sites. …”
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Development of fuel electrode materials for solid oxide electrolysis cells by Kittiwat, Kamlungsua

“…Electrochemical studies by DRT analysis under different applied biases and steam contents on Ba0.2Sr1.8Fe1.5Mo0.5O6-δ (B2SFMO) reveal the rate – determining steps for SOFC mode, OCV, and SOEC mode are water desorption, hydrogen adsorption, and charge transfer / water adsorption processes respectively. …”
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