Hydrogen adsorption on MoS2-surfaces: a DFT study on preferential sites and the effect of sulfur and hydrogen coverage
Literature Information
Rasmus Kronberg, Mikko Hakala, Nico Holmberg, Kari Laasonen
We report a comprehensive computational study of the intricate structure–property relationships governing the hydrogen adsorption trends on MoS2 edges with varying S- and H-coverages, as well as provide insights into the role of individual adsorption sites. Additionally, the effect of single- and dual S-vacancies in the basal plane on the adsorption energetics is assessed, likewise with an emphasis on the H-coverage dependency. The employed edge/site-selective approach reveals significant variations in the adsorption free energies, ranging between ∼±1.0 eV for the different edges-types and S-saturations, including differences of even as much as ∼1.2 eV between sites on the same edge. The incrementally increasing hydrogen coverage is seen to mainly weaken the adsorption, but intriguingly for certain configurations a stabilizing effect is also observed. The strengthened binding is seen to be coupled with significant surface restructuring, most notably the splitting of terminal S2-dimers. Our work links the energetics of hydrogen adsorption on 2H-MoS2 to both static and dynamic geometrical features and quantifies the observed trends as a function of H-coverage, thus illustrating the complex structure/activity relationships of the MoS2 catalyst. The results of this systematical study aims to serve as guidance for experimentalists by suggesting feasible edge/S-coverage combinations, the synthesis of which would potentially yield the most optimally performing HER-catalysts.
Recommended Journals
Related Literature
Aza-BODIPY with two efficacious fragments for NIR light-driven photothermal therapy by triggering cancer cell apoptosis
Chunyu Shao, Xiuyan Gong, Dongxiang Zhang, Xin-Dong Jiang, Jianjun Du, Guiling Wang
DOI: 10.1039/D3TB02132G
Application of exosomes as nanocarriers in cancer therapy
Jiawei Hu, Junfei Zhu, Jingjing Chai, Yudie Zhao, Jiajie Luan, Yan Wang
DOI: 10.1039/D3TB01991H
Synthesis of functionalized disiloxanes with nonconventional fluorescence via oxa-Michael addition reaction
Rui Wang, Shengyu Feng, Gang Yi, Dengxu Wang
DOI: 10.1039/D3NJ04004F
A tetrasulfide bond-bridged mesoporous organosilica-based nanoplatform for triple-enhanced chemodynamic therapy combined with chemotherapy and H2S therapy
Mingzhe Liu, Hui Xu, FangFang Zhou, Xiyu Gong, Songwen Tan, Yongju He
DOI: 10.1039/D3TB02147E
A mechanistic study on coupling of CO2 and epoxide mediated by guanidine/TBAI catalysts
Yihua Fu, Yan Zhang, Changwei Hu, Zhishan Su
DOI: 10.1039/D3NJ04395A
Highly efficient degradation of tetracycline by activated peroxymonosulfate over MoS2/ZnO heterostructure nanocomposites
Lili Wang, Yuyang Zhou, Haixiang Wang, Qiaoli Lu, Jinmei Wang, Dawei Gao
DOI: 10.1039/D3NJ04717B
Polymeric engineering of AIEgens for NIR-II fluorescence imaging and detection of abdominal metastases of ovarian cancer in vivo
Xiaobo Zhou, Yuhan Zeng, Shijie Li, Ke Zhang, Lingfeng Zhao, Guo Li, Qi Wang, Haiwei Ji, Mingmin Wu, Jinxia Liu, Yuling Qin, Wei Feng, Li Wu
DOI: 10.1039/D3TB01750H
A dual organelle-targeting photosensitizer based on curcumin for enhanced photodynamic therapy
Wenjun Zhang, Chun-Sing Lee
DOI: 10.1039/D3TB01648J
Co–MnO/C nanoparticles derived from MOFs with improved conductivity and reduced volume change for lithium-ion batteries
Yiting Wang, Jie Zheng, Changjian He, Xiaochun Li, Yichuan Rui, Bohejin Tang
DOI: 10.1039/D3NJ04872A
A novel CT-responsive hydrogel for the construction of an organ simulation phantom for the repeatability and stability study of radiomic features
Zhenyu Shu, Xiaoli Zheng, Sailong Wei, Meng Ma, Huiwen He, Yanqin Shi, Xiangyang Gong, Si Chen, Xu Wang
DOI: 10.1039/D3TB01706K
You might also like
Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?
6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...
What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?
(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...
What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?
When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...
How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?
1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...
What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?
The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...
What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?
Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...
What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?
1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...
Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?
The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...
Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?
Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...
How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?
1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![3-[(3R,4R)-3-[(6-aminopyrimidin-4-yl)-methyl-amino]-4-methyl-1-piperidyl]-3-oxo-propanenitrile structure 3-[(3R,4R)-3-[(6-aminopyrimidin-4-yl)-methyl-amino]-4-methyl-1-piperidyl]-3-oxo-propanenitrile structure](https://static.chemtradehub.com/structs/164/1640971-60-3-83a4.webp)
![1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure 1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure](https://static.chemtradehub.com/structs/115/1159822-71-5-0320.webp)