Understanding how the local environment of a single-atom catalyst affects stability and reactivity remains a significant challenge. We present an in-depth study of Cu1, Ag1, Au1, Ni1, Pd1, Pt1, Rh1, and Ir1 species on Fe3O4(001); a model support where all metals occupy the same 2-fold coordinated adsorption site upon deposition at room temperature. Surface science techniques revealed that CO adsorption strength at single metal sites differs from the respective metal surfaces and supported clusters. Charge transfer into the support modifies the d-states of the metal atom and the strength of the metal-CO bond. These effects could strengthen the bond (as for Ag1-CO) or weaken it (as for Ni1-CO), but CO-induced structural distortions reduce adsorption energies from those expected based on electronic structure alone. The extent of the relaxations depends on the local geometry and could be predicted by analogy to coordination chemistry.
Unravelling 2,4-D -- biochar interactions by molecular dynamics: adsorption modes and surface functionalities
School of Chemistry, University of Edinburgh（爱丁堡大学化学学院）；UK Biochar Research Centre, School of GeoSciences, University of Edinburgh（爱丁堡大学地球科学学院英国生物炭研究中心）
The 3d Transition Metal Single Atom Catalysis for Prominent Adsorption Performance Towards Cr(VI) : A First Principle Study
通过合适的氧化剂和纳米催化剂在污染土壤和水中将Cr（VI）还原为Cr（III）的还原反应因其环境效益而受到广泛关注。单原子催化剂作为一种新兴的催化剂，在同时吸附去除Cr（VI）方面显示出巨大的潜力。在这项工作中，我们研究了3d过渡金属（从Sc到Zn）SAC的吸附效率，通过理论方法去除Cr（VI）。采用密度泛函理论（DFT）研究了Cr（VI）（H2 CrO 4和Cr2 O 72-）在活性炭上的吸附行为. Ti-N-C对H2 CrO 4和Cr2 O 72-具有良好的去除性能，对水的净化具有重要的环保意义。此外，我们的研究结果表明，H2 CrO 4吸附的SAC系统的结合能被发现是远远小于为Cr2 O 72-吸附，表明还原Cr（VI）在Cr2 O 72-是积极有利的比，Cr（VI）在H2 CrO 4。
Paired Ru-O-Mo ensemble for efficient and stable alkaline hydrogen evolution reaction
碱性介质中的电催化析氢反应是一种很有前途的电化学能量转换方法。钌（Ru）是一种高效的HER催化剂，但由于其表面对H2O的吸附量较低，导致H2O解离过程缓慢，影响了其在碱性HER中的性能。通过简单的热处理工艺制备了具有Ru-O-Mo位的Ru/MoO 2催化剂，并通过透射电子显微镜（TEM）和扩展X射线吸收精细结构（EXAFS）研究了Ru-O-Mo界面的形成。通过傅里叶变换红外光谱（FTIR）和水吸附实验，证明了Ru-O-Mo中心对水的吸附能力是Ru催化剂的10倍。具有Ru-O-Mo位点的催化剂在1 M KOH电解质中在10 mA cm-2下表现出16 mV的最先进的过电位，表明比先前最好的Ru（59 mV）和商业Pt（31 mV）催化剂降低了三倍。我们证明了这些性能的稳定性超过40小时没有下降。这些结果为设计高效稳定的催化剂开辟了一条新的途径。
In Situ Detection of Active Edge Sites in Single-Layer MoS$_2$ Catalysts
MoS 2纳米颗粒是加氢脱硫和析氢等工艺的成熟催化剂，但在催化工作条件下解开其原子级结构仍然具有重大挑战性。环境压力X-射线光电子能谱学（AP-XPS）使我们能够跟踪原位形成的催化相关的二硫化钼边缘网站在其活性状态。XPS指纹被描述为独立的贡献的Mo 3d核心水平的光谱，其相对强度是敏感的热力学条件。采用密度泛函理论（DFT）对Au（111）表面的三角形MoS 2颗粒进行了模拟，并确定了其边缘位置的硫化状态。一个一致的图片出现在边缘钼原子的核心能级位移的发展反直觉向更高的结合能时，减少活跃的边缘。这种转变的解释是一个令人惊讶的改变，在金属字符的边缘网站，这是一个独特的光谱特征的二硫化钼边缘工作条件下。
Multi-Task Mixture Density Graph Neural Networks for Predicting Cu-based Single-Atom Alloy Catalysts for CO2 Reduction Reaction
Tsinghua University（清华大学）；Tsinghua-Berkeley Shenzhen Institute（清华-伯克利深圳学院）；Tsinghua Shenzhen International Graduate School（清华大学深圳国际研究生院）；Shenzhen Geim Graphene Center（深圳盖姆石墨烯中心）；The Chinese University of Hong Kong（香港中文大学）；Tencent（腾讯）；Zhejiang University（浙江大学）；Zhejiang Lab（之江实验室）
Structural flexibility dictates reactivity of single-atom catalysts
CEITEC – Central European Institute of Technology, Brno University of Technology（中欧技术学院，布尔诺理工大学）；Faculty of Mechanical Engineering, Brno University of Technology（布尔诺理工大学机械工程学院）
Lowering the Exponential Wall: Accelerating High-Entropy Alloy Catalysts Screening using Local Surface Energy Descriptors from Neural Network Potentials
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
Department of Computer Science；Engineering, Hong Kong University of Science；Department of Chemistry, Hong Kong University of Science；Laboratory of Artificial Chemical Intelligence (LIAC), EPFL, Lausanne, Switzerland；Platform Laboratory for Science \& Technology, Asahi Kasei Corporation, Tokyo, Japan；IAS Center for AI for Scientific Discoveries, Hong Kong University of Science
GQD-AdsNet: Graph Neural Networks Unlock Rapid Exploration of Transition Metal Adsorption on Graphene Quantum Dots
Instituto de Química Aplicada del Litoral IQAL (UNL-CONICET)（应用化学海岸研究所（UNL-CONICET））；Instituto de Investigación en Señales, Sistemas e Inteligencia Computacional sinc(i) (UNL-CONICET)（信号、系统和计算智能研究所（UNL-CONICET））；General Chemistry (ALGC) - Materials Modelling Group, Vrije Universiteit Brussel (VUB)（化学与材料建模组，布鲁塞尔自由大学）
Coordination Engineering of Dual-Atom Catalysts for Overall Water Splitting: Mechanistic Insights from Constant-Potential First-Principles and Machine Learning
Anhui Province Key Laboratory of Intelligent Computing and Applications, College of Physics and Electronic Engineering, Huaibei Normal University（淮北师范大学物理与电子工程学院安徽省智能计算与应用重点实验室）；Huaibei Key Laboratory for Advanced Thin Film Materials and Technology, Huaibei Normal University（淮北师范大学淮北先进薄膜材料与技术重点实验室）
Magnetically collected platinum/nickel alloy nanoparticles -- insight into low noble metal content catalysts for hydrogen evolution reaction
析氢反应（HER）是电化学分解水的关键过程。为了降低该过程的成本和环境影响，开发具有低含量或不含贵金属的电催化剂是非常有动机的。在这里，我们报告了一种新颖的和巧妙的合成混合PtxNi1-x电催化剂的形式的纳米粒子的项链结构命名为nanotrusses，具有非常低的贵金属含量。纳米桁架结构具有重要的特征，例如良好的导电性、高表面积、强的互连和基底粘附性，这使得具有优异的HER活性。具体而言，表现最好的Pt0.05Ni0.95样品在0.5 M H2SO4中的塔菲尔斜率为30 mV dec-1，在10 mA cm-2的电流密度下的过电位为20 mV，具有高稳定性。令人印象深刻的催化性能在理论研究中得到了进一步的合理化，该理论研究深入了解了这种小铂含量如何使氢的吸附能接近最佳的机制。
Potential-Induced Dynamic Coordination of Nonmetal Atoms Directly Bound to Metal Centers in Graphene-Embedded Single-Atom Catalysts and Its Implications
Anhui Provincial Collaborative Innovation Center for Advanced Functional Composite Materials, College of Physics and Electronic Engineering, Huaibei Normal University（淮北师范大学物理与电子工程学院安徽省先进功能复合材料协同创新中心）
Defect-Engineered h-BN as a Platform for Single-Atom HER Catalysts: Descriptor Screening Refined by Electrochemical Stability Analysis
University of Belgrade − Faculty of Physical Chemistry（贝尔格莱德大学物理化学学院）；Luleå University of Technology（吕勒奥理工学院）；Serbian Academy of Sciences and Arts（塞尔维亚科学与艺术院）
